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# Calculating response functions in time domain with non-orthonormal basis sets

## I Introduction

As first-principles calculations become more and more important in various research fields such as physics, chemistry, materials science, and recently geology and biology, the demand for calculation of larger and larger systems is growing rapidly. One of the answers to this demand is the so-called order-$`N`$ methods, which compute the electronic band structure, the total energy, and other quantities with computational time and storage proportional to N, the number of the atoms in the system. For very large systems, these methods are much faster than the conventional diagonalization methods, which require computational efforts proportional to $`N^3`$.

The order-$`N`$ methods may be classified into two steps. The first step is minimizing the total energy to obtain the ground state of the self-consistent one-particle Hamiltonian. The second step is extracting dynamic properties such as linear and nonlinear-response functions from this Hamiltonian. While the first step has been extensively studied  and also comprehensive reviews are available , the second step has been studied by only few papers , including the particle source method  and the projection method , which use the numerical solution of the time-dependent Schrödinger equation , and projected random vectors .

The purpose of this Rapid Communication is to extend the formalism of the projection method to nonorthonormal basis sets, on which many order-$`N`$ total energy minimization methods are built, so that the full ab initio calculation from the total energy minimization to the response function is possible.

## II nonorthonormal basis set

In this section, let us review the description of a system with a Hilbert space spanned by finite numbers of linearly independent nonorthonormal bases $`\{|\phi _\alpha \}`$. We distinguish a vector in the Hilbert space from its components by using the braket notation for a vector in the Hilbert space and the tensor notation  and the matrix notation  for its components.

The overlap matrix is defined as a Hermitian matrix with subscripts,

$$S_{\alpha \beta }\phi _\alpha |\phi _\beta =S_{\beta \alpha }^{}.$$
(1)
Then the inverse matrix is defined as a matrix with superscripts that satisfies

$$\underset{\beta }{}\left(S^1\right)^{\alpha \beta }S_{\beta \gamma }=\delta _\gamma ^\alpha ,$$
(2)
where $`\delta _\gamma ^\alpha `$ is Kroneker’s delta. Then the dual basis set $`\phi ^\alpha |`$ is defined by

$$|\phi ^\alpha =\underset{\beta }{}|\phi _\beta \left(S^1\right)^{\beta \alpha },$$
(3)
which is used only in formal description, but not in real numerical calculations. These two basis sets are biorthogonal and bicomplete,

$`\phi ^\alpha |\phi _\beta `$ $`=`$ $`{\displaystyle \underset{\gamma }{}}(S^1)^{\alpha \gamma }S_{\gamma \beta }=\delta _\beta ^\alpha ,`$ (4)
$`{\displaystyle \underset{\alpha }{}}|\phi _\alpha \phi ^\alpha |`$ $`=`$ $`I,`$ (5)
where $`I`$ is the identity operator.

An arbitrary state $`|\varphi `$ can be expressed in original or dual basis set,

$`|\varphi `$ $`=`$ $`{\displaystyle \underset{\alpha }{}}\varphi ^\alpha |\phi _\alpha ={\displaystyle \underset{\alpha ,\beta }{}}\varphi ^\alpha |\phi ^\beta S_{\beta \alpha }={\displaystyle \underset{\beta }{}}\varphi _\beta |\phi ^\beta ,`$ (6)
where $`\varphi ^\alpha `$ and $`\varphi _\alpha `$ are the components in each basis set, which are related to each other by

$$\varphi _\beta =\underset{\beta }{}S_{\beta \alpha }\varphi ^\alpha .$$
(7)
The components of $`|\varphi `$ are represented by a column vector $`\mathit{\varphi }\text{ }=[\varphi ^1,\varphi ^2,\mathrm{},\varphi ^N]^t`$, where $`t`$ indicates the transpose of a vector or matrix, and its dual $`\stackrel{~}{\varphi }|`$ is represented by a row vector $`\stackrel{~}{\mathit{\varphi }\text{ }}=[\varphi _1^{},\varphi _2^{},\mathrm{},\varphi _N^{}]`$ .

The lower-indexed components of an operator, the Hamiltonian $`\widehat{H}`$ for example, are defined in the original basis set by

$$H_{\alpha \beta }=\phi _\alpha |\widehat{H}|\phi _\beta .$$
(8)
Then the mixed-indexed components are defined by

$$H_\beta ^\alpha =\phi ^\alpha |\widehat{H}|\phi _\beta =\underset{\gamma }{}(S^1)^{\alpha \gamma }H_{\gamma \beta }.$$
(9)
The manipulation of state vectors and operators is most conveniently expressed in the mixed representation. For example, $`|\psi =\widehat{H}|\varphi `$ becomes $`\psi ^\alpha =_\beta H_\beta ^\alpha \varphi ^\beta `$. Therefore, we can introduce the matrix notation, $`𝝍\text{ }=\overline{𝐇}\mathit{\varphi }\text{ }`$ where the bar over the matrix symbol indicates the raise of the first index $`\overline{𝐇}=\{H_\beta ^\alpha \}`$. Then Eq. (9) is rewritten as

$$\overline{𝐇}=𝐒^1𝐇,$$
(10)
where $`𝐇`$ is the matrix $`\{H_{\alpha \beta }\}`$. Now $`\overline{𝐇}`$ is not Hermitian matrix anymore, since

$`\overline{𝐇}^{}`$ $`=`$ $`\left(𝐒^1𝐇\right)^{}=𝐇^{}\left(𝐒^1\right)^{}`$ (11)
$`=`$ $`\mathrm{𝐇𝐒}^1=𝐒\overline{𝐇}𝐒^1\overline{𝐇}.`$ (12)
Note that the full calculation of $`𝐒^1`$, which costs $`O(N^3)`$ CPU time, is not necessary to obtain a good approximant of $`\overline{𝐇}`$ from a sparse $`𝐇`$ . One of the advantages of $`\overline{𝐇}`$ over $`𝐇`$ is that power of $`\widehat{H}`$ is easily calculated without explicitly multiplying $`𝐒^1`$ ,

$`\widehat{H}^n|\varphi `$ $`=`$ $`{\displaystyle \underset{\beta }{}}\widehat{H}^n|\phi _\beta \varphi ^\beta ={\displaystyle \underset{\alpha }{}}{\displaystyle \underset{\beta }{}}|\phi _\alpha (\overline{𝐇}^n)_\beta ^\alpha \varphi ^\beta `$ (13)
$`=`$ $`{\displaystyle \underset{\alpha }{}}|\phi _\alpha \left(\overline{𝐇}^n\mathit{\varphi }\text{ }\right)^\alpha .`$ (14)
The matrix form of the eigenvalue problem

$$\underset{\beta }{}H_\beta ^\alpha \varphi ^\beta =E\varphi ^\alpha $$
(15)
becomes

$$\overline{𝐇}\mathit{\varphi }\text{ }(E_\beta )=E_\beta \mathit{\varphi }\text{ }(E_\beta )$$
(16)
and the dual of Eq. (16) becomes

$$\stackrel{~}{\mathit{\varphi }\text{ }}(E_\beta )\overline{𝐇}=E_\beta \stackrel{~}{\mathit{\varphi }\text{ }}(E_\beta ).$$
(17)
The eigenvectors, Eqs. (16) and (17), define the eigenstates

$`|E_\beta `$ $`=`$ $`{\displaystyle \underset{\alpha }{}}|\phi _\alpha \varphi ^\alpha (E_\beta ),`$ (18)
$`\stackrel{~}{E_\beta }|`$ $`=`$ $`{\displaystyle \underset{\alpha }{}}\stackrel{~}{\varphi }_\alpha (E_\beta )\phi ^\alpha |,`$ (19)
which satisfy the biorthonormality and the bicompleteness

$`\stackrel{~}{E_\alpha }|E_\beta `$ $`=`$ $`\delta _{\alpha \beta },`$ (20)
$`{\displaystyle \underset{\alpha }{}}|E_\alpha \stackrel{~}{E_\alpha }|`$ $`=`$ $`I.`$ (21)
## III Random vectors

Let us define random states by

$`|\mathrm{\Phi }`$ $``$ $`{\displaystyle \underset{\beta }{}}|\phi _\beta \mathrm{\Phi }^\beta ,`$ (22)
$`\stackrel{~}{\mathrm{\Phi }}|`$ $``$ $`{\displaystyle \underset{\alpha }{}}\stackrel{~}{\mathrm{\Phi }}_\alpha \phi ^\alpha |,`$ (23)
where $`\{|\phi _\beta \}`$ and $`\{\phi ^\alpha |\}`$ are the basis set used in the computation and its dual basis set, respectively.

Their components

$$\mathrm{\Phi }^\alpha =\stackrel{~}{\mathrm{\Phi }}_\alpha ^{}=\xi _\alpha $$
(24)
are the pseudorandom numbers that satisfy the statistical relation

$$\xi _\alpha ^{}\xi _\beta =\delta _{\alpha \beta }$$
(25)
where $``$ indicates the statistical average. Note that the transformation of the random vector to its dual does not contain the overlap matrix $`𝐒`$ in Eq. (24), unlike the general rule for usual vectors in Eq. (7).

These random vectors may be also expressed by the eigenstates of $`\overline{𝐇}`$ by substituting Eq. (21) into Eqs. (22) and (23),

$`|\mathrm{\Phi }`$ $`=`$ $`{\displaystyle \underset{\beta \gamma }{}}|E_\beta \stackrel{~}{E}_\beta |\phi _\gamma \xi _\gamma ={\displaystyle \underset{\beta }{}}|E_\beta \zeta _\beta ,`$ (26)
$`\stackrel{~}{\mathrm{\Phi }}|`$ $`=`$ $`{\displaystyle \underset{\alpha \delta }{}}\xi _\delta ^{}\phi ^\delta |E_\alpha \stackrel{~}{E}_\alpha |={\displaystyle \underset{\alpha }{}}\zeta _\alpha ^{}\stackrel{~}{E}_\alpha |,`$ (27)
where

$`\zeta _\beta `$ $`=`$ $`{\displaystyle \underset{\gamma }{}}\stackrel{~}{E}_\beta |\phi _\gamma \xi _\gamma ,`$ (28)
$`\zeta _\alpha ^{}`$ $`=`$ $`{\displaystyle \underset{\delta }{}}\xi _\delta ^{}\phi ^\delta |E_\alpha .`$ (29)
Although we do not know the actual value of $`\zeta _\alpha ^{}`$, $`\zeta _\beta `$, $`\stackrel{~}{E}_\beta |`$, or $`|E_\alpha `$, we can derive the statistical relation of the random variables $`\zeta _\beta `$ as follows:

$`\zeta _\alpha ^{}\zeta _\beta `$ $`=`$ $`{\displaystyle \underset{\gamma }{}}{\displaystyle \underset{\delta }{}}\phi ^\delta |E_\alpha \stackrel{~}{E}_\beta |\phi _\gamma \xi _\delta ^{}\xi _\gamma `$ (30)
$`=`$ $`{\displaystyle \underset{\gamma }{}}\stackrel{~}{E}_\beta |\phi _\gamma \phi ^\gamma |E_\alpha =\stackrel{~}{E}_\beta |E_\alpha =\delta _{\alpha \beta }.`$ (31)
This relation is very important, as we will see later.

One of the useful features of random states is that the expectation value of an operator $`\widehat{X}`$ in terms of the random states gives trace of the operator,

$`\stackrel{~}{\mathrm{\Phi }}|\widehat{X}|\mathrm{\Phi }={\displaystyle \underset{\alpha ,\beta }{}}\xi _\alpha ^{}\xi _\beta \phi ^\alpha |\widehat{X}|\phi _\beta ={\displaystyle \underset{\alpha }{}}X_\alpha ^\alpha `$

which is identical to the trace calculated with an orthonormal basis set $`|n`$ because

$`\widehat{X}`$ $`=`$ $`\mathrm{tr}[\widehat{X}]={\displaystyle \underset{n,\alpha ,\beta }{}}n|\phi _\alpha X_\beta ^\alpha \phi ^\beta |n`$ (32)
$`=`$ $`{\displaystyle \underset{\alpha ,\beta }{}}\phi ^\beta |\phi _\alpha X_\beta ^\alpha ={\displaystyle \underset{\alpha }{}}X_\alpha ^\alpha .`$ (33)
## IV Projected Random Vectors

Then the projected random vectors are defined by

$`𝚽_{𝑬_𝒇}`$ $`=`$ $`\theta (E_f\overline{𝐇})𝚽\text{ }={\displaystyle \underset{m}{}}c_m𝝍\text{ }_m`$ (34)
$`\stackrel{~}{𝚽\text{ }}_{E_f}`$ $`=`$ $`\stackrel{~}{𝚽\text{ }}\theta (E_f\overline{𝐇})={\displaystyle \underset{m}{}}c_m\stackrel{~}{𝝍\text{ }}_m`$ (35)
where $`c_m`$ are the coefficients for the Chebyshev polynomial expansion of the step function

$$\theta (x)=\{\begin{array}{c}\text{0}(x<0)\\ \text{1}(x>0).\end{array}$$
(36)
The random vectors multiplied by the Chebyshev polynomial $`T_m(\overline{𝐇})`$

$`𝝍\text{ }_m`$ $`=`$ $`T_m(\overline{𝐇})𝚽\text{ },`$ (37)
$`\stackrel{~}{𝝍\text{ }}_m`$ $`=`$ $`\stackrel{~}{𝚽\text{ }}T_m(\overline{𝐇}),`$ (38)
are calculated by using the recursion formulas

$`𝝍\text{ }_{m+1}`$ $`=`$ $`2\overline{𝐇}𝝍\text{ }_m𝝍\text{ }_{m1},`$ (39)
$`\stackrel{~}{𝝍\text{ }}_{m+1}`$ $`=`$ $`2\stackrel{~}{𝝍\text{ }}_m\overline{𝐇}\stackrel{~}{𝝍\text{ }}_{m1}.`$ (40)
The coefficient vectors, Eqs.(34) and (eq:step.def2), define the projected random states

$`|\mathrm{\Phi }_{E_f}`$ $``$ $`{\displaystyle \underset{\alpha }{}}|\phi _\alpha \left(\mathrm{\Phi }_{E_f}\right)^\alpha ={\displaystyle \underset{E_\beta E_f}{}}|E_\beta \zeta _\beta ,`$ (41)
$`\stackrel{~}{\mathrm{\Phi }}_{E_f}|`$ $``$ $`{\displaystyle \underset{\alpha }{}}\left(\stackrel{~}{\mathrm{\Phi }}_{E_f}\right)_\alpha \phi ^\alpha |={\displaystyle \underset{E_\beta E_f}{}}\zeta _\beta ^{}\stackrel{~}{E}_\beta |.`$ (42)
One of the useful features of projected random states is that the expectation value of an operator $`\widehat{X}`$ with them gives the trace of the operator over the Fermi occupied states,

$`\stackrel{~}{\mathrm{\Phi }}_{E_f}|\widehat{X}|\mathrm{\Phi }_{E_f}`$ $`=`$ $`{\displaystyle \underset{E_\alpha ,E_\beta E_f}{}}\zeta _\alpha ^{}\zeta _\beta \stackrel{~}{E}_\alpha |\widehat{X}|\stackrel{~}{E}_\beta `$ (43)
$`=`$ $`{\displaystyle \underset{E_\alpha E_f}{}}X_\alpha ^\alpha ,`$ (44)
where the statistical relation Eq. (30) is used.

## V Time Evolution

The time-dependent Schrödinger equations corresponding to the eigenvalue equations (16) and (17) become

$`+i{\displaystyle \frac{d}{dt}}\mathit{\varphi }\text{ }(t)`$ $`=`$ $`\overline{𝐇}\mathit{\varphi }\text{ }(t),`$ (45)
$`i{\displaystyle \frac{d}{dt}}\stackrel{~}{\mathit{\varphi }\text{ }}(t)`$ $`=`$ $`\stackrel{~}{\mathit{\varphi }\text{ }}(t)\overline{𝐇}.`$ (46)
The formal solutions of the time-dependent equations become

$`\mathit{\varphi }\text{ }(t)`$ $`=`$ $`e^{i\overline{𝐇}t}\mathit{\varphi }\text{ }(t=0),`$ (47)
$`\stackrel{~}{\mathit{\varphi }\text{ }}(t)`$ $`=`$ $`\stackrel{~}{\mathit{\varphi }\text{ }}(t=0)e^{+i\overline{𝐇}t}.`$ (48)
For numerically calculating the time evolution of the coefficients, we use the leap frog method ,

$`\mathit{\varphi }\text{ }(t+\mathrm{\Delta }t)`$ $`=`$ $`2i\mathrm{\Delta }t\overline{𝐇}\mathit{\varphi }\text{ }(t)+\mathit{\varphi }\text{ }(t\mathrm{\Delta }t),`$ (49)
$`\stackrel{~}{\mathit{\varphi }\text{ }}(t+\mathrm{\Delta }t)`$ $`=`$ $`+2i\mathrm{\Delta }t\stackrel{~}{\mathit{\varphi }\text{ }}(t)\overline{𝐇}+\stackrel{~}{\mathit{\varphi }\text{ }}(t\mathrm{\Delta }t),`$ (50)
where $`\mathrm{\Delta }t`$ is the time step.

## VI Linear Response Function

When an impulse of perturbation $`\widehat{A}\delta (t)`$ is applied to the system described by the Hamiltonian $`\widehat{H}`$, the time evolution of the wave function is described by the time-dependent Schrödinger equation in the matrix form

$`i{\displaystyle \frac{d}{dt}}𝚽\text{ }(t)`$ $`=`$ $`\left\{\overline{𝐇}+\overline{𝐀}\delta (t)\right\}𝚽\text{ }(t),`$ (51)
$`i{\displaystyle \frac{d}{dt}}\stackrel{~}{𝚽\text{ }}(t)`$ $`=`$ $`\stackrel{~}{𝚽\text{ }}(t)\left\{\overline{𝐇}+\overline{𝐀}\delta (t)\right\},`$ (52)
where $`\overline{𝐀}=𝐒^1𝐀`$ is the matrix of $`\widehat{A}`$ in the mixed representation. Note that the impulse $`\overline{𝐀}\delta (t)`$ contains all frequency components $`\overline{𝐀}e^{i\omega t}`$. Assuming that the system was in a projected random state $`𝚽\text{ }^{(0)}=𝚽\text{ }_{E_f}`$ before the perturbation, the wave function after the perturbation ($`t>0`$) becomes

$`𝚽\text{ }(t)`$ $`=`$ $`𝚽\text{ }^{(0)}(t)+\delta 𝚽\text{ }(t),`$ (53)
$`\stackrel{~}{𝚽\text{ }}(t)`$ $`=`$ $`\stackrel{~}{𝚽\text{ }}^{(0)}(t)+\delta \stackrel{~}{𝚽\text{ }}(t),`$ (54)
where

$`𝚽\text{ }^{(0)}(t)`$ $`=`$ $`e^{i\overline{𝐇}t}𝚽_{𝑬_𝒇}\text{ },`$ (55)
$`\delta 𝚽\text{ }(t)`$ $`=`$ $`(i)e^{i\overline{𝐇}t}\theta (\overline{𝐇}E_f)\overline{𝐀}𝚽_{𝑬_𝒇}\text{ },`$ (56)
and

$`\stackrel{~}{𝚽\text{ }}^{(0)}(t)`$ $`=`$ $`\stackrel{~}{𝚽\text{ }}_{E_f}e^{+i\overline{𝐇}t},`$ (57)
$`\delta \stackrel{~}{𝚽\text{ }}(t)`$ $`=`$ $`(+i)\stackrel{~}{𝚽\text{ }}_{E_f}\overline{𝐀}\theta (\overline{𝐇}E_f)e^{+i\overline{𝐇}t}`$ (58)
are the time evolution of unperturbed and perturbed vectors. In Eqs. (56) and (58), projection operators $`\theta (\overline{𝐇}E_f)`$ have been introduced to ensure that the excited states should be higher than the Fermi energy.

The linear response of an observable $`\widehat{B}`$ from all electrons is calculated as

$$\delta B(t)=2\mathrm{Re}\left\{\delta \stackrel{~}{𝚽\text{ }}_{E_f}(t)\overline{𝐁}𝚽\text{ }_{E_f}^{(0)}(t)\right\},$$
(59)
where $`\overline{𝐁}=𝐒^1𝐁`$ is the matrix of $`\widehat{B}`$ in the mixed representation. Then the Fourier transformation of $`\delta B(t)`$ gives the linear response of the noninteracting many-electron system to the perturbation $`\overline{𝐀}e^{i\omega t}`$ ,

$`\chi _{BA}(\omega +i\eta )`$ $`=`$ $`\text{}{\displaystyle _0^T}𝑑te^{+i(\omega +i\eta )t}\delta B(t),`$ (60)
where the imaginary part of frequency $`\eta `$ is introduced to limit the integration time to a finite value $`T=\mathrm{ln}\delta /\eta `$, with $`\delta `$ being the relative numerical accuracy of Eq. (60). Here $``$ indicates the statistical average.

## VII Summary

We presented a generalized version of the projection method for linear and nonlinear response functions developed by Iitaka and others . The method can now be used with nonorthonormal basis sets such as local basis sets, for order-$`N`$ total energy calculations. As a result, it became possible to calculate the response functions of very large systems by applying the projection method to the optimized Hamiltonian with a local nonorthonormal basis set.

## Acknowledgments

One of the authors (T.I.) would like to thank Professor Ordejón for useful discussions at the RIKEN Symposium.


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# Conductance oscillations in mesoscopic rings: microscopic versus macroscopic picture

## I Introduction

In mesoscopic rings exposed to a perpendicular magnetic field $`B`$ the interference of partial waves of electrons propagating phase-coherently in opposite directions leads to oscillations of the magnetoconductance with a fundamental period $`B_{per}=\varphi _0/A`$, where $`\varphi _0=h/e`$ is the flux quantum and $`A`$ the area of the ring . In rings with finite width of the arms the interference of waves within one arm of the ring results in a modulation of the amplitude and the phase of the oscillations :

$$\mathrm{\Delta }G=g(B,E)\mathrm{cos}\left(2\pi \frac{BA}{\varphi _0}+\phi (B,E)\right)$$
(1)
The oscillations of $`\mathrm{\Delta }G`$ with respect to $`B`$ are usually termed Aharonov-Bohm (AB) effect although strictly speaking the AB effect in its original meaning refers to a phase shift of electron waves by a vector potential only . The amplitude $`g`$ and the phase $`\phi `$ are sample specific as they depend on the microscopic arrangement of the scattering centres in the ring. Both quantities are random functions of the magnetic field $`B`$ and the energy $`E`$ of the electrons. The typical scales in $`B`$ and $`E`$ for a variation of $`g`$ and $`\phi `$ are the correlation field $`B_c`$ and the Thouless energy $`E_chD/L^2`$, where $`D`$ is the diffusion constant and $`L`$ the sample length.

In mesoscopic devices in general, the symmetry of the magnetoconductance upon magnetic-field reversal depends on the sample geometry . In a two-wire configuration the current and voltage leads branch outside the phase-coherent region of the electrons and the conductance $`G`$ is symmetric with respect to the magnetic field $`B`$, $`G(B)=G(B)`$. This symmetry relation does not hold for a four-wire configuration with a bifurcation of the voltage and current leads within the phase-coherent region. This behaviour is based on the fundamental Onsager relations which are a consequence of time-reversal symmetry. Onsager succeeded in deriving general reciprocal relations from the principle of microscopic reversibility . The application of the Onsager relations to the electrical conductance as a macroscopic quantity was discussed by Casimir . The necessity to distinguish between mesoscopic two-wire and four-wire configurations was demonstrated theoretically by Büttiker .

These symmetry relations have been confirmed experimentally in many experiments, e.g. with mesoscopic rings . For a ring in two-wire configuration the symmetry condition does not allow arbitrary values of the phase of the AB oscillations. On the other hand, in a microscopic picture this phase is determined by the arbitrary (but fixed for a given field) difference between electrons travelling through the two arms which in turn depends on the phase an electron accumulates at the scattering centres in the metal ring during its diffusive motion. In our experiment we address the question of how the quantization condition of the macroscopically observable phase of the conductance oscillations is fulfilled when the microscopic electronic phase is varied continuously. By application of a DC-bias current $`I_{DC}`$ we generate a non-equilibrium energy distribution of the electrons in the ring since no energy relaxation occurs in the phase-coherent region. The energy of the electrons contributing to the charge transport and hence also the phase of the microscopic electronic wave function can be modified by a variation of $`I_{DC}`$. We analyze the reaction of the phase of the AB oscillations on this continuous variation on the microscopic level by monitoring the cross-correlation for magnetoconductance traces at different $`I_{DC}`$ on the macroscopic level.

## II Experimental

The samples were prepared by electron-beam lithography and evaporation of Cu or Ag on a Si substrate followed by a lift-off process. The differential resistance $`dV/dI`$ was measured at 19 Hz with a superimposed DC-bias current $`I_{DC}`$ with the sample mounted in the mixing chamber of a dilution refrigerator with a base temperature of 20 mK.

Figure 1 shows electron-microscope photographs of two rings. In the two-wire configuration the voltage and current leads branch at a distance of 4 $`\mu `$m from the ring (not shown in the photograph) which is more than the phase-coherence length of $`1\mu `$m. In the four-wire configuration the bifurcation is directly at the ring.

## III Results and discussion

Figure 2 displays the magnetoconductance of a ring in two-wire configuration. The magnetic-field axis was corrected by an offset of 4 mT (which was the same for all measurements) due to the hysteresis of the superconducting magnet. The AB oscillations with a period of 5.2 mT are clearly visible and it is evident that their amplitude and phase vary with $`I_{DC}`$. At $`I_{DC}=15.2\mu `$A the amplitude has a minimum and the phase has flipped by $`\pi `$. In a separate publication  we showed that the average amplitude of the oscillations increases with increasing $`I_{DC}`$. For the evaluation of the phase shift we used this effect to measure oscillations with larger amplitude at large $`I_{DC}`$ and hence to increase the signal-to-noise ratio. Therefore the data presented here were measured at a current of several $`\mu `$A. The AB oscillations of a ring in four-wire configuration (not shown) are also shifted with $`I_{DC}`$, but they are not symmetric upon reversal of $`B`$, in agreement with theoretical prediction  and previous experimental observation .

The average phase shift in the whole investigated magnetic-field range is analyzed quantitatively by calculating the cross-correlation function (CCF) between the conductance oscillations measured at currents $`I_1`$ and $`I_2`$:

$$C(I_1,I_2,\mathrm{\Delta }B)=\mathrm{\Delta }G_{I_1}(B)\mathrm{\Delta }G_{I_2}(B+\mathrm{\Delta }B)𝑑B$$

The CCF of two periodic functions with the same period is again a periodic function. A shift of $`\delta B`$ between these functions manifests itself in a shift of the maxima of $`C(\mathrm{\Delta }B)`$ by $`\delta B`$.

Figure 3a shows the evaluation of the oscillations displayed in fig. 2 for a ring in the two-wire configuration. The CCF’s are calculated for $`\mathrm{\Delta }G(B)`$ taken at different $`I_2=I_{DC}`$, each time with reference to $`\mathrm{\Delta }G(B)`$ at $`I_1=14.0\mu `$A. It can be seen that the oscillations are either in phase or shifted by $`\delta B=B_{per}/2`$. For comparison the evaluation for a ring in four-wire configuration is displayed in fig. 3b. Here the shift $`\delta B`$ between the oscillations is arbitrary.

The phase shift of the oscillations $`\delta \phi `$ is related to $`\delta B`$ by the relation $`\delta \phi =2\pi \delta B/B_{per}`$. The observed shift of the CCF’s results in $`\delta \phi =0`$ or $`\delta \phi =\pi `$ for a two-wire configuration (cf. fig. 4a) whereas $`\delta \phi `$ is arbitrary for a four-wire configuration. This behaviour demonstrates convincingly the expected symmetry relations as the magnetoconductance of a sample in two-wire configuration has to be symmetric upon reversal of $`B`$. This restricts the phase $`\phi `$ in eq. (1) to either 0 or $`\pi `$ whereas there is no constraint for a four-wire configuration. A quantitative analysis performed over a wide range of $`I_{DC}`$ revealed that the typical current scale for phase flips corresponds to the Thouless energy $`E_c`$, in agreement with eq. (1).

From a simple point of view the AB oscillations arise from the interference of an electron which splits into two partial waves at one side of the ring. These waves traverse the ring in opposite arms and recombine at the other side. The interference is determined by the phase difference of the wave functions. From this simple argument the phase of the wave functions should be the same at $`B=0`$ provided that the arms have equal lengths. Hence at $`B=0`$ the interference should be constructive and the conductance have a maximum.

However, the phase of the electronic wave function also depends on the configuration of the scattering centres. For this reason the phase will usually not be the same in both arms of the ring, so that on the one hand at $`B=0`$ an arbitrary interference between the partial waves might be possible. Indeed it was demonstrated that the AB oscillations average to zero when the measurements are taken of a series of rings . On the other hand the symmetry relations for the magnetoconductance require that for a ring in a two-wire configuration the conductance at $`B=0`$ has either a maximum or a minimum. This means that the interference has to be either constructive or destructive.

The key to the resolution of these seemingly contradictory statements is that the above argument considering only two wave functions is too simple. For the correct calculation of the conductance all transmitted and reflected partial waves have to be taken into account. However, an interesting question arises when we vary the phases of the electronic wave functions continuously by a modification of $`I_{DC}`$: what is the reaction of the system to this continuous variation of the phases of the wave functions under the condition that the macroscopically observable phase of the conduction oscillations is quantized?

For this purpose the phase and the amplitude of the oscillations are displayed in a common graph in fig. 4. The data were extracted from a series of magnetoconductance traces (some of them are shown in fig. 2) measured on a ring in two-wire configuration. It can be seen that both quantities are a function of $`I_{DC}`$. There is a definite correlation between the variation of the amplitude and the phase: at each phase flip by $`\pi `$ there is a minimum of the oscillation amplitude. Hence no abrupt flip of the conductance oscillations occurs, but every variation of the phase by $`\pm \pi `$ is accompanied by a continuous decrease and subsequent increase of the oscillation amplitude. Superimposed on the strong fluctuations of the oscillation amplitude an increase of $`\mathrm{\Delta }G_{rms}`$ is observed. Averaging over a larger field interval than just $`[30\mathrm{mT},30\mathrm{mT}]`$ yields $`\mathrm{\Delta }G_{rms}\sqrt{I_{DC}}`$, in agreement with the prediction for the conductance fluctuations in singly connected mesoscopic samples .

In conclusion, although the microscopic phase of the electronic wave function is varied continuously by a modification of $`I_{DC}`$ the macroscopic phase of the conductance oscillations varies in a quantized manner. However, there is no abrupt change in the magnetoconductance. Rather, the macroscopic phase flip is accommodated by a rearrangement of the individual electron phases to produce an interference pattern leading to a minimum of the oscillation amplitude. This continuous variation of the interference on the microscopic level is directly visible (cf. fig. 2) as a slight shift of the oscillation frequency whenever a phase flip occurs. In a recent experiment on semiconductor rings in two-wire configuration with a few electron transmission channels the phase of the oscillations could be modified by variation of a gate voltage . A phase flip by $`\pi `$ of the fundamental oscillation was accompanied by the occurrence of a dominating higher harmonic with $`h/2e`$ periodicity. In our experiment on diffusive rings with many electron transmission channels we observe oscillations with only the fundamental $`h/e`$ periodicity whose suppression at macroscopic phase flips indicates the rearrangement at the microscopic level.

## IV Acknowledgements

We thank P. Pfundstein for operation of the electron microscope. This work was supported by the Deutsche Forschungsgemeinschaft through SFB 195.


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# Carrier concentrations in Bi2Sr2-zLazCuO6+δ single crystals and their relation to Hall coefficient and thermopower

## Abstract

We measured the thermopower $`S`$ and the Hall coefficients $`R_H`$ of Bi2Sr2-zLazCuO6+δ (BSLCO) single crystals in a wide doping range, in an effort to identify the actual hole concentrations per Cu, $`p`$, in this system. It is found that the “universal” relation between the room-temperature thermopower and $`T_c`$ does not hold in the BSLCO system. Instead, comparison of the temperature-dependent $`R_H`$ data with other cuprate systems is used as a tool to identify the actual $`p`$ value. To justify this approach, we compare normalized $`R_H(T)`$ data of BSLCO, La2-xSrxCuO4 (LSCO), YBa2Cu3Oy, and Tl2Ba2CuO6+δ, and demonstrate that the $`R_H(T)`$ data of the LSCO system can be used as a template for the estimation of $`p`$. The resulting phase diagram of $`p`$ vs $`T_c`$ suggests that $`T_c`$ is anomalously suppressed in the underdoped samples, becoming zero at around $`p`$ 0.10, while the optimum $`T_c`$ is achieved at $`p`$ 0.16 as expected.

Determination of the actual carrier concentration in the high-$`T_c`$ cuprates is in general a difficult task. The La-214 system \[La2-xSrxCuO4 (LSCO) or La2-xBaxCuO4 (LBCO)\] is almost the only system where the carrier concentration is nearly unambiguously known; in this system, the hole concentrations per Cu, $`p`$, is identical to the $`x`$ value, as long as the oxygen is stoichiometric. In the YBa2Cu3Oy (YBCO) system, the hole concentration in the CuO2 planes is ambiguous because of the existence of the imperfect CuO chains which absorb part of the doped holes. In other systems like Bi2Sr2CaCu2O8+δ (Bi-2212), Bi2Sr2CuO6+δ (Bi-2201), or Tl2Ba2CuO6+δ (Tl-2201), the determination of the hole concentration is also ambiguous because Bi and Tl ions have mixed valencies .

In ordinary metals or semiconductors, the Hall coefficient $`R_H`$ is often used for the determination of the carrier concentration. However, $`R_H`$ of the cuprates has not been considered to be a useful tool to determine $`p`$, because $`R_H`$ shows a rather strong temperature dependence. Moreover, it has been reported for LSCO that the magnitude of $`R_H`$ is several times smaller than that expected from the chemically-determined carrier concentration . On the other hand, it has been proposed  that the magnitude of the thermopower at room temperature (290 K), denoted as $`S(290\mathrm{K})`$, can be used for the determination of $`p`$, based on the observation that the plot of $`T_c/T_c^{max}`$ vs $`S(290\mathrm{K})`$ is almost “universal” among many cuprates ($`T_c^{max}`$ is the optimum $`T_c`$ of each system), although the data of the LSCO system do not follow the “universal” relation . If one assumes another “universal” relation  between $`p`$ and $`T_c/T_c^{max}`$, so-called the “bell shape”, the measurement of $`S(290\mathrm{K})`$ yields an estimation of $`p`$ as long as the two “universal” relations hold.

The above mentioned relation between $`p`$ and $`S(290\mathrm{K})`$ has not been tested in Bi2Sr2-zLazCuO6+δ (BSLCO, or La-doped Bi2201), in which the carrier concentration can be changed over a wide range . An increase in the La concentration $`z`$ in this system leads to a smaller density of holes in the CuO2 planes, and the optimum $`T_c`$ is achieved with $`z`$ 0.4. In this paper, we report our systematic measurements of $`S(290\mathrm{K})`$ and $`R_H(T)`$ for a series of BSLCO single crystals, for which $`z`$ is varied from 0.2 to 1.0. It is found that the optimally-doped BSLCO crystal show notably smaller $`S(290\mathrm{K})`$ value than that expected from the “universal” relation. This is a strong indication that the “universal” relation does not hold in the BSLCO system and thus one should not use this relation to determine $`p`$. We therefore tried to use the temperature-dependent $`R_H`$ for the determination of $`p`$. We show that, using $`R_H(T)`$ of the LSCO system as a template, the $`R_H(T)`$ data can give reasonable estimate of $`p`$. With the $`p`$ values thus obtained, we construct the relation between $`p`$ and $`S(290\mathrm{K})`$, which is actually quite different from the “universal” relation. The final phase diagram of $`T_c`$ vs $`p`$ for the BSLCO system suggests that $`T_c`$ is anomalously suppressed in the underdoped samples, becoming zero at around $`p`$ 0.10, while the optimum $`T_c`$ is achieved at $`p`$ 0.16.

The single crystals of Bi2Sr2-zLazCuO6+δ are grown using a floating-zone (FZ) technique . Here we report crystals with $`z`$ from 0.23 to 1.02. The crystal with $`z`$=0.39 is optimally-doped; the optimum $`T_c`$ is 36 K, which is very high for BSLCO  and indicates that the crystals reported here are among the best crystals available to date. The actual La concentration in the crystals are determined by employing both the inductively-coupled plasma analysis and the electron-probe microanalysis. For the transport measurements, the crystals are cut into dimensions of typically 2 $`\times `$ 1 $`\times `$ 0.05 mm3. Since the absolute magnitude of the Hall coefficient is important for this work, the thickness of the samples is accurately determined by measuring their weight with 0.1-$`\mu `$g resolution, and the uncertainty in the absolute magnitude of $`R_H`$ is estimated to be less than $`\pm `$8%. All the crystals are annealed in flowing oxygen at 650C for 48 hours to guarantee uniform oxygen distribution in the samples.

We define $`T_c`$ in this paper by the onset of the Meissner effect measured by dc magnetic susceptibility. We have confirmed that the Meissner-onset $`T_c`$ agrees very well with the zero-resistance $`T_c`$ for our crystals . The Hall coefficient $`R_H`$ is measured together with the in-plane resistivity $`\rho _{ab}`$ by using a standard six probe technique. The current contacts are carefully painted to cover two opposing side faces of the platelet-shaped crystals to ensure a uniform current flow. The voltage contacts are painted on the two remaining side faces of the crystals (not on the top or bottom faces), which is important for the accurate Hall effect measurement. The Hall coefficients are measured by sweeping the magnetic field to both plus and minus polarities, while the temperature is stabilized by a combination of the calibrated Cernox sensor and a capacitance sensor . The thermopower is measured with a standard steady-state technique with a reversible temperature gradient of $``$1 K, and the thermopower of the gold wires are corrected for.

Figure 1(a) shows the $`\rho _{ab}(T)`$ data of the BSLCO crystals for selected $`z`$ values from 0.23 - 1.02, which show systematic evolution with changing carrier concentration. One may notice that the residual resistivity $`\rho _0`$ of these samples  becomes systematically larger with increasing La doping, although $`\rho _0`$ is very small ($``$20 $`\mu \mathrm{\Omega }`$cm) at optimum doping; the $`z`$ dependence of $`\rho _0`$ is plotted in Fig. 1(b). Figure 1(c) shows the plot of $`T_c/T_c^{max}`$ vs $`S(290\mathrm{K})`$ of our BSLCO crystals ($`T_c^{max}`$ = 36 K), together with the “universal” relation  reproduced as a dashed line. It is clear that the two curves do not agree at all. This is either because the universal relation between $`p`$ and $`S(290\mathrm{K})`$ does not hold in the BSLCO system or because the $`T_c`$ values are somehow reduced from the ideal value (and thus does not correctly reflect the hole concentrations). To determine which is actually the case, we pay attention to the peaks in Fig. 1(c), which corresponds to the optimum doping; if we can find an evidence from another experiment that the optimum $`T_c`$ of BSLCO is indeed realized at $`p`$ 0.16, it is a clear indication that the universal relation of $`T_c/T_c^{max}`$ vs $`S(290\mathrm{K})`$ is disobeyed in BSLCO. Note that the $`S(290\mathrm{K})`$ value of the optimally-doped BSLCO sample ($`6`$ $`\mu `$V/K) corresponds to $`p`$ 0.22 in the “universal” relation .

We now demonstrate that the magnitude of the Hall coefficient can be used as a guide to estimate $`p`$. It has been pointed out  that the fictitious carrier density calculated from the room-temperature value of $`R_H`$ does not vary much among different cuprates at the same hole concentration. Therefore, if $`R_H`$ is normalized by the unit volume $`V`$ and the number of Cu atoms in the unit, $`N`$, the resulting $`R_H/NV`$ is expected to show similar values for different cuprates at optimum doping ($`p`$ 0.16). Note that $`R_He/NV`$ ($`e`$ is the electronic charge) gives the inverse of the fictitious hole density per Cu. Figure 2(a) shows the plot of $`R_He/NV`$ vs $`T`$ for various cuprates, LSCO, YBCO, Tl-2201, and BSLCO, at optimum doping. The data for Tl-2201 is taken from Ref. , and all other data are measured by ourselves paying particular attention to the accuracy in the absolute magnitude. The LSCO sample is a high-purity polycrystal , and the YBCO sample is a high-quality single crystal grown by a flux method using Y2O3 crucible . In the $`R_H`$ data of LSCO and YBCO, the uncertainty in the absolute magnitude is less than $`\pm `$8%. It is clear in Fig. 2(a) that the normalized $`R_H`$ of all the optimally-doped cuprates shown here agree reasonably well in the temperature range 150 - 300 K, where the data fall in a rather narrow band of $``$20%. This observation is remarkable and has not been emphasized before in the literature. For the purpose of this paper, Fig. 2(a) strongly suggests that it is reasonable to assert $`p`$ to be actually around 0.16 in our optimally-doped BSLCO crystal.

Figure 2(b) shows the comparison of $`R_He/NV`$ vs $`T`$ for LSCO and YBCO at three representative dopings: optimum doping, 1/8 doping, and the superconductor-insulator (S-I) boundary ($`p`$ 0.05). For YBCO, it has been reported  that the 60-K phase ($`y`$ 6.7) corresponds roughly to $`p`$ 1/8 and the S-I boundary ($`y`$ 6.4) lies at $`p`$ 0.05. Therefore, because of the special physical meanings attached to these hole concentrations, the three dopings shown in Fig. 2(b) give good reference points where the $`p`$ values are well-defined. One can see in Fig. 2(b) that the $`R_He/NV`$ data of the two systems agree reasonably well at the three dopings at temperatures above $``$200 K. This observation gives further support to the idea that $`R_He/NV`$ can be used as a guide to estimate $`p`$; the comparison shown in Fig. 2(b) suggests that the data of LSCO system, for which $`p`$ is nearly unambiguous, can be used as a template to compare the data of other systems.

Based on the above observation, we try to estimate $`p`$ of our BSLCO crystals by comparing the $`R_He/NV`$ data with that of LSCO. Figure 3 shows the data of the two systems for selected concentrations. From Fig. 3, one can infer that the La concentration, $`z`$, of 0.73 corresponds to $`p`$ 0.12, $`z`$=0.84 to $`p`$ 0.10, and $`z`$=1.0 to $`p`$ 0.03. Based on this observation, we determine the $`p`$ values for various $`z`$ as follows: $`p`$ = 0.18, 0.16, 0.15, 0.14, 0.13, 0.12, 0.10, and 0.03, for $`z`$ = 0.23, 0.39, 0.49, 0.51, 0.66, 0.73, 0.84, and 1.02, respectively . Note that these determination are not precise and the expected accuracy would be $`\pm `$10% at best . This result implies that the superconductivity of our BSLCO is about to disappear at $`z`$=0.84 not because the hole concentration is reduced to $`p`$ 0.05. Remember that there is a tendency that $`\rho _0`$ becomes systematically larger with increasing La doping, as shown in Fig. 1(b). This suggests that one possible reason for the disappearance of superconductivity at $`z`$ 0.9 (which corresponds to $`p`$ = 0.09 - 0.10) is the increased disorder in the heavily-La-doped crystals. In other words, in our BSLCO samples the superconductivity is more significantly suppressed in more underdoped samples because of the larger amount of disorder probed by $`\rho _0`$. The microscopic origin of this disorder triggered by heavy La doping is yet to be elucidated; it is difficult to imagine that the random potential produced by the replacement of Sr with La itself is responsible to produce $`\rho _0`$ of as large as 400 $`\mu \mathrm{\Omega }`$cm.

Figure 4 shows the plot of $`S(290\mathrm{K})`$ vs $`p`$ for our BSLCO crystals (where $`p`$ is determined as above), together with the “universal” relation that is reported to be valid for most of the cuprates except for LSCO . Clearly, the BSLCO system does not follow the “universal” trend. The reason for this deviation is not clear, but it is intriguing to note that both BSLCO and LSCO are peculiar systems in which the optimum $`T_c`$ is much lower than the “intrinsic” $`T_c`$ (about 80 K) expected for single-layer cuprates. It has been discussed  that these two systems might share the common trend to stabilize charged stripes, which is known to suppress superconductivity .

Using the $`p`$ values inferred for our BSLCO samples, we can estimate the fictitious $`T_c^0`$ values for each La concentration by assuming the ordinary “bell shape”  for $`T_c^0/T_c^{max}`$ vs $`p`$; this $`T_c^0`$ is the ideal value that would be expected for a given $`p`$ if there were no cause for the reduction of $`T_c`$. Since $`\rho _0`$ of the $`z`$=0.39 sample is small \[Fig. 1(b)\], we assume that our optimum $`T_c`$ is not significantly affected by disorder and thus we take $`T_c^{max}`$ = 36 K for the calculation of $`T_c^0`$. Figure 5 shows the plot of actual $`T_c`$ vs $`p`$ of the BSLCO system, together with the fictitious $`T_c^0`$ vs $`p`$. It is clear in Fig. 5 that $`T_c(p)`$ of the BSLCO system shows a faster drop in both the underdoped and overdoped sides of the phase diagram, which is probably caused by disorder as inferred from the increase in $`\rho _0`$ when $`z`$ moves away from the optimum doping \[Fig. 1(b)\].

In summary, we estimate the hole concentration per Cu, $`p`$, of a series of BSLCO crystals by using the normalized Hall coefficient $`R_He/NV`$ and its comparison with other cuprates. It is demonstrated that at optimum doping $`R_H(T)e/NV`$ of various cuprates (LSCO, YBCO, Tl-2201, and BSLCO) agree reasonably well in the temperature range 150 - 300 K, where the data fall in a rather narrow band of $``$20%. This implies that $`R_He/NV`$ can be used as a guide to estimate $`p`$. It is found that in the BSLCO system the room-temperature thermopower $`S(290\mathrm{K})`$ as a function of $`p`$ does not follow the “universal” trend. The phase diagram of $`T_c`$ vs $`p`$ for our BSLCO crystals suggests that $`T_c`$ is anomalously suppressed in the underdoped samples, where the residual resistivity is found to increase systematically with increasing La doping.


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# Easy and nearly simultaneous proofs of the Ergodic Theorem and Maximal Ergodic Theorem

This note arose from a conversation I had with Mike Keane after his talk at E.S.I. in Vienna on a simple proof of the Ergodic Theorem. Thanks to E. Lesigne and X. Mela for inducing several clarifications.

Let $`(X,,\mu )`$ be a probability space, $`T:XX`$ a (possibly noninvertible) measure-preserving transformation, and $`fL^1(X,,\mu )`$. Let

$$A_kf=\frac{1}{k}\underset{j=0}{\overset{k1}{}}fT^j,f_N^{}=\underset{1kN}{sup}A_kf,f^{}=\underset{N}{sup}f_N^{},\text{ and }\overline{A}=\underset{k\mathrm{}}{lim\; sup}A_kf.$$

When $`\lambda `$ is a constant, the following result is the Maximal Ergodic Theorem. Choosing $`\lambda =\overline{A}ϵ`$ covers most of the proof of the Ergodic Theorem.

###### Theorem.

Let $`\lambda `$ be an invariant ($`\lambda T=\lambda `$ a.e.) function on $`X`$ with $`\lambda ^+L^1`$. Then

$$_{\{f^{}>\lambda \}}(f\lambda )0.$$

###### Proof.

We may assume that $`\lambda L^1\{f^{}>\lambda \}`$, since otherwise

$$_{\{f^{}>\lambda \}}(f\lambda )=\mathrm{}0.$$

But then actually $`\lambda L^1(X)`$, since on $`\{f^{}\lambda \}`$ we have $`f\lambda `$, so that on this set $`\lambda ^{}f+\lambda ^+`$, which is integrable.

Assume first that $`fL^{\mathrm{}}`$. Fix $`N=1,2,\mathrm{}`$, and let

$$E_N=\{f_N^{}>\lambda \}.$$

Notice that

$$(f\lambda )\chi _{E_N}(f\lambda ),$$

since $`xE_N`$ implies $`(f\lambda )(x)0`$. Thus for a very large $`mN`$, we can break up

$$\underset{k=0}{\overset{m1}{}}(f\lambda )\chi _{E_N}(T^kx)$$

into convenient strings of terms as follows. There is maybe an initial string of $`0`$’s during which $`T^kxE_N`$. Then there is a first time $`k`$ when $`T^kxE_N`$, which initiates a string of no more than $`N`$ terms, the sum of which is positive (using on each of these terms the fact that $`(f\lambda )\chi _{E_N}(f\lambda )`$). Beginning after the last term in this string, we repeat the previous analysis, finding maybe some $`0`$’s until again some $`T^kxE_N`$ initiates another string of no more than $`N`$ terms and with positive sum. The full sum of $`m`$ terms may end in the middle of either of these two kinds of strings ($`0`$’s, or having positive sum). Thus we can find $`j=mN+1,\mathrm{},m`$ such that

$$\underset{k=0}{\overset{m1}{}}(f\lambda )\chi _{E_N}(T^kx)\underset{k=j}{\overset{m1}{}}(f\lambda )\chi _{E_N}(T^kx)N(f_{\mathrm{}}+\lambda ^+(x)).$$

Integrating both sides, dividing by $`m`$, and letting $`m\mathrm{}`$ gives

$$m_{E_N}(f\lambda )N(f_{\mathrm{}}+\lambda ^+_1),$$

$$_{E_N}(f\lambda )\frac{N}{m}(f_{\mathrm{}}+\lambda ^+_1),$$

$$_{E_N}(f\lambda )0.$$

Letting $`N\mathrm{}`$ and using the Dominated Convergence Theorem concludes the proof for the case $`fL^{\mathrm{}}`$.

To extend to the case $`fL^1`$, for $`s=1,2,\mathrm{}`$ let $`\varphi _s=f\chi _{\{|f|s\}}`$, so that $`\varphi _sL^{\mathrm{}}`$ and $`\varphi _sf`$ a.e. and in $`L^1`$. Then for fixed $`N`$

$$(\varphi _s)_N^{}f_N^{}\text{a.e. and in }L^1\text{ and }\mu \left(\{(\varphi _s)_N^{}>\lambda \}\{f_N^{}>\lambda \}\right)0.$$

Therefore

$$0_{\{(\varphi _s)_N^{}>\lambda \}}(\varphi _s\lambda )_{\{f_N^{}>\lambda \}}(f\lambda ),$$

again by the Dominated Convergence Theorem. The full result follows by letting $`N\mathrm{}`$. ∎

###### Corollary (Ergodic Theorem).

The sequence $`(A_kf)`$ converges a.e..

###### Proof.

It is enough to show that

$$\overline{A}f.$$

For then, letting $`\underset{¯}{A}=lim\; infA_kf`$, applying this to $`f`$ gives

$$\underset{¯}{A}f,$$

so that

$$\overline{A}f\underset{¯}{A}\overline{A},$$

and hence

$$(\overline{A}\underset{¯}{A})=0,\text{ so that }\overline{A}=\underset{¯}{A}\text{ a.e..}$$

Consider first $`f^+`$ and its associated $`\overline{A}`$, denoted by $`\overline{A}(f^+)`$. For any invariant function $`\lambda <\overline{A}(f^+)`$ such that $`\lambda ^+L^1`$, for example $`\lambda =\overline{A}(f^+)n1/n`$, we have $`\{(f^+)^{}>\lambda \}=X`$, so the Theorem gives

$$f^+\lambda \overline{A}(f^+).$$

Thus $`(\overline{A})^+\overline{A}(f^+)`$ is integrable (and, by a similar argument, so is $`(\overline{A})^{}\overline{A}(f^{})`$.)

Now let $`ϵ>0`$ be arbitrary and apply the Theorem to $`\lambda =\overline{A}ϵ`$ to conclude that

$$f\lambda \overline{A}.$$

###### Remark.

Keane’s proof was a development of the Katznelson-Weiss proof  based on Kamae’s nonstandard-analysis proof  and presented also in the Bedford-Keane-Series collection . That proof is given in a paper by Keane  and has been extended to deal also with the Hopf Ratio Ergodic Theorem and with the case of higher-dimensional actions . The proof given above yields both the Pointwise and Maximal Ergodic Theorems essentially simultaneously without adding any real complications. Roughly contemporaneously with our conversation, Roland Zweimüller prepared some preprints  also giving short proofs based on the Kamae-Katznelson-Weiss approach. Without going too deep into the complicated history of the Ergodic Theorem and Maximal Ergodic Theorem, it is interesting to note some recurrences as the use of maximal theorems arose and waned repeatedly. After the original proofs by von Neumann , Birkhoff , and Khinchine , the role and importance of the Maximal Lemma and Maximal Theorem were brought out by Wiener  and Yosida-Kakutani , making possible the exploration of connections with harmonic functions and martingales. Proofs by upcrossings followed an analogous pattern. It also became of interest, for instance to allow extension to new areas or new kinds of averages, again to prove the Ergodic Theorem without resort to maximal lemmas or theorems, as in the proof by Shields  inspired by the Ornstein-Weiss proof of the Shannon-McMillan-Breiman Theorem for actions of amenable groups , or in Bourgain’s proofs by means of variational inequalities . Sometimes it was pointed out, for example in the note by R. Jones , that these approaches could also with very slight modification prove the Maximal Ergodic Theorem. Of course there are the theorems of Stein  and Sawyer  that make the connection explicit, just as the transference techniques of Wiener  and Caldeŕon  connect ergodic theorems with their analogues in analysis like the Hardy-Littlewood Maximal Lemma . In many of the improvements over the years, ideas and tricks already in the papers of Birkhoff, Kolmogorov , Wiener, and Yosida-Kakutani have continued to play an essential role.


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# Photofission of Heavy Nuclei at Energies up to 4 GeV

## Abstract

Total photofission cross sections for 238U, 235U, 233U, 237Np, 232Th, and natPb have been measured simultaneously, using tagged photons in the energy range Eγ=0.17-3.84 GeV. This was the first experiment performed using the Photon Tagging Facility in Hall B at Jefferson Lab. Our results show that the photofission cross section for 238U relative to that for 237Np is about $`80\%`$, implying the presence of important processes that compete with fission. We also observe that the relative photofission cross sections do not depend strongly on the incident photon energy over this entire energy range. If we assume that for 237Np the photofission probability is equal to unity, we observe a significant shadowing effect, starting below 1.5 GeV.

PACS numbers: 25.85.Jg, 25.20.-x, 25.20.Dc

It has long been assumed  that the photofission cross section $`\sigma _{\gamma F}`$ for the uranium and transuranic isotopes should exhaust the total nuclear photoabsorption cross section $`\sigma _{\gamma A}`$ for incident photon energies above 50 MeV, so that the fission probability of these nuclei at these energies was generally assumed to be unity. If this were the case, the photofission method would provide a very convenient way to determine the total photoabsorption cross section. This interesting quantity , not easily determined by other methods for heavy nuclei, would yield information on the intrinsic properties of nucleons inside the nuclear medium, as well as on the hadronic nature of the photon.

One might assume the total photoabsorption cross section per nucleon $`\sigma _{\gamma A}/A`$ to be independent of A. In the $`\mathrm{\Delta }`$-resonance region, this has been shown to be plausible by various measurements for several complex nuclei ranging from Li to U, leading to the concept of the “universal curve”. For several nuclei, recent measurements have been performed up to 2.6 GeV . If we define the photofissility $`W_F`$ of a nucleus as the probability that this nucleus undergoes fission, then we can express $`W_F`$ as the ratio $`\sigma _{\gamma F}/\sigma _{\gamma A}`$. A constant $`\sigma _{\gamma A}/A`$ implies that, for two nuclei, the ratio of their photofissilities is given by the ratio of their photofission cross sections per nucleon $`\sigma _{\gamma F}/A`$.

The assumption $`W_F1`$ had to be reconsidered after a Novosibirsk group  reported that the fission probability for 237Np is about $`30\%`$ higher than that for 238U in the photon energy range 60-240 MeV. Subsequent measurements performed at the Saskatchewan Accelerator Laboratory (SAL)  corroborated these results for the same energy range. We now observe this trend to be true up to 4 GeV.

This experiment was the first measurement performed in Hall B at the Thomas Jefferson National Accelerator Facility (Jefferson Lab) using the photon-tagging facility . An electron beam is passed through a thin radiator to produce bremsstrahlung. The residual energy of an electron after bremsstrahlung emission is deduced from its measured position in the focal plane of the tagger bending magnet. The two-layer focal-plane detector array has an energy resolution of $`0.1\%`$ provided by the highly segmented E-counter layer and a time resolution of $``$1 ns for a given T-counter in coincidence with a fission-fragment detector. By requiring a tight time coincidence between a T-counter and a corresponding E-counter, the background from secondary sources in the tagger focal plane was significantly reduced.

The detector system is able to tag photons with energies from $`20\%`$ to $`95\%`$ of the incident electron energy at a single magnetic field setting. Thus, with incident electron beam energies of 0.88, 1.71, and 4.04 GeV, we were able to span the photon energy range from 0.17 to 3.84 GeV. Using these beam energies allowed for sufficient overlap between the energy bites to provide a consistency check of the absolute normalization for different data sets. The difference between the 1.71- and 4.04-GeV data in the overlap region is about 3$`\%`$. Total fluxes of tagged photons of about $`310^7`$ photons/s were used during the measurements.

The fission targets studied in this experiment were 237Np, 238U, 235U, 233U, 232Th, and natPb. Each of these targets consists of a thin layer of $``$1 mg/cm2 of target material deposited on a backing foil (100 $`\mu `$m aluminum for the actinide isotopes and 25 $`\mu `$m mylar for the lead targets). In order to increase the number of counts per isotope, we used three targets for each of the actinides and seven for lead. For the latter, the effective thickness was further increased by a factor of 1.4 by tilting the targets by $`45^{}`$ with respect to the incident photon beam.

One of the fission fragments produced by the interaction of an incident photon with one of these target nuclei was detected for each event. The fission-fragment detectors are novel low-pressure parallel-plate avalanche detectors (PPADs), which are described in detail elsewhere . The anode plane of each of the PPADs consists of a vertical array of 25-$`\mu `$m diameter gold-plated tungsten-rhenium wires spaced 1 mm apart. The cathode plane, positioned 3 mm from the anode, is a 25-$`\mu `$m foil of aluminized mylar. The ionization gas is isobutane. At our operating parameters (15 Torr and 750 V) these devices are 97.5$`\%`$ efficient, where the small inefficiency is due to the lack of total transparency of the anode wire plane.

Each fission-target foil was mounted on a frame and placed in front of its own PPAD at a distance of 1.3 cm for the actinide targets and 0.4 cm for lead. The acceptance was well defined by circular 4-cm diameter collimators located between the target foil and the anode plane. All of these target-detector combinations shared the same reaction chamber and thus the same gas pressure. The reaction chamber was placed in the beam line immediately downstream of the tagger magnet. This arrangement has the important advantage of enabling us to study all of the fission targets simultaneously, under exactly the same experimental conditions. The trigger for the experiment was given by the OR of all the PPAD signals. At typical event rates of $``$150 Hz, the chance of having two PPADs in accidental coincidence was less than 0.1$`\%`$.

Typical ADC and TDC spectra for 237Np are shown in Fig. 1. The ADC spectrum (Fig. 1a) shows that the PPADs provide a good separation between $`\alpha `$ particles and fission fragments. A cut has been placed in the lowest part of the valley; the fission fragments are taken to be the events above this cut. The time coincidence between a PPAD signal and the associated electron detected in the tagger focal plane results in a peak in the tagger TDC spectrum, as shown in Fig. 1b. This peak rests on an extended background of random coincidences due to events caused by untagged photons and by radioactive decay products. The 2-ns RF structure of the electron-beam bunches is evident. By subtracting the random background from the coincidence peak, we obtain the yield of real fission-fragment events (Fig. 1c).

The dominant sources of systematic uncertainty are the target thicknesses  and the photon tagging efficiency. Each contributes less than 5$`\%`$ and neither depends significantly on the photon energy. Uncertainties in collimator position and anode wire blockage combine for an additional 2$`\%`$. This leads to an overall systematic uncertainty of 7$`\%`$ in both the absolute and relative cross sections. In the latter the cancellation of the flux uncertainty is compensated by the additional thickness uncertainty owing to the presence of two targets.

Figure 2 shows our results for the 237Np, 238U, and 232Th absolute photofission cross sections per nucleon $`\sigma _{\gamma F}/A`$ as a function of the incident photon energy. The error bars reflect statistical uncertainties only. The previously existing photofission data for these three isotopes are also shown. The present data are in good agreement at low energies with the data from Refs. . Our 238U data agree well with the average of the Mainz  and the Frascati  data from the $`\mathrm{\Delta }`$-resonance region up to about 800 MeV. In the same energy region our 232Th data agree with the Frascati  data.

In Fig. 3 we present a comparison between the photofission data for 237Np, 238U, and 232Th and the existing Pb photoabsorption data . The photofission data include the data presented in this paper as well as previous data from . Both $`\sigma _{\gamma F}`$ and $`\sigma _{\gamma A}`$ data were fitted using a modified Breit-Wigner formula. We note that the only low-energy data on Pb  should be regarded as a lower limit since it includes only $`(\gamma ,xn)`$ cross sections, where $`x2`$, and hence does not include any of the $`(\gamma ,n)`$, $`(\gamma ,p)`$, $`(\gamma ,\alpha )`$, $`(\gamma ,pn)`$, or $`(\gamma ,\alpha n)`$ channels. One can see that $`\sigma _{\gamma F}/A`$ for 237Np is a few percent higher than $`\sigma _{\gamma A}/A`$ for Pb only below the $`\mathrm{\Delta }`$ peak, and is in very good agreement at higher energies.

Using the highest cross section as a reference, namely that for 237Np, we show in Fig. 4 the photofission cross sections per nucleon for 238U and 232Th relative to that for 237Np, as a function of the incident photon energy. One can see that the probability for 238U to undergo fission is about 20$`\%`$ smaller than that for 237Np, while 232Th fissions with about half the probability of 237Np.

The energy dependence of the relative cross sections appears to be almost flat, suggesting that a common mechanism is responsible for the photofission process. This suggests in turn that the two-step cascade-evaporation model , which is used to explain the fission process at intermediate energies , is also valid in the 1-4 GeV region. According to this model, the incident projectile initiates an intranuclear cascade. On a very short time scale (10-22 s), some of the excited particles exit the nucleus, carrying away both energy and charge (pre-equilibrium emission). The remaining energy is distributed among the other nucleons to form a residual compound nucleus in a highly excited state. After reaching equilibrium, the compound nucleus, over an extended time period (10-19 s), loses its excitation energy either by evaporating particles (mostly neutrons) or by undergoing fission at any stage in the process.

Figure 5 depicts these relative cross sections as a function of the fissility parameter Z2/A. The vertical bars represent the range spanned by the relative cross sections over the energy range of the present experiment. Insofar as the logarithmic dependence of the relative cross section approaches an asymptotic value, one can infer that the fission probability approaches unity. This means that for 237Np the fission probability, while perhaps not reaching unity, probably is close to unity.

In the energy range available at Jefferson Lab, photoabsorption leads to the excitation of bound nucleons and the production of baryon resonances which behave quite differently inside the nuclear medium, compared with the case for free nucleons. The D13 and F15 resonances, clearly seen in the photoabsorption on the proton and the deuteron , and still seen in 3He , are not observed in the total cross sections for A $``$ 4 nuclei. Photoabsorption measurements have been done for Li, C, Al, Cu, Sn, and Pb , and photofission measurements for Th  and U . As expected from most previous data, the present photofission cross sections exhibit no prominent resonance structure above the $`\mathrm{\Delta }`$ resonance.

Figure 6 shows the ratios of the photofission cross sections for 237Np, 238U, and 232Th and the corresponding cross sections for the sum of the protons and neutrons  in each of these nuclei. Two data points  for the photoabsorption cross section for 238U are shown for comparison. In order to interpret these data, we recall that photons with incident energies above the resonance region begin to exhibit hadronic behavior, and the total cross section starts to show the onset of the “shadowing” effect . Since this behavior results in greatly increased interaction strength for the photon with hadronic matter, shadowing in nuclei manifests itself as the total photoabsorption cross section gradually evolves from purely volume absorption ($``$ A) towards purely surface absorption ($`A^{2/3}`$). This effect can be quantified by use of the expression $`A_{eff}/A=\sigma _{\gamma A}/(Z\sigma _{\gamma p}+N\sigma _{\gamma n})`$, where $`A_{eff}`$ represents the effective number of nucleons seen by the incident photon, while $`\sigma _{\gamma p}`$ and $`\sigma _{\gamma n}`$ are the free-nucleon photoabsorption cross sections for the proton and the neutron, respectively. We have seen that $`\sigma _{\gamma F}`$ is smaller than $`\sigma _{\gamma A}`$ for the three uranium isotopes, for Th, and for Pb. Thus, we can not use the photofission cross section to measure the shadowing effect, except perhaps for the case of 237Np (if we assume that its photofission probability is equal to unity, as suggested by Fig. 3). If we make this assumption, we observe the onset of shadowing below 1.5 GeV, such that $`A_{eff}/A`$ decreases to $``$75$`\%`$ at 3.6 GeV, as shown in Fig. 6. It is also clear that $`\sigma _{\gamma F}`$ for 238U is much less than $`\sigma _{\gamma A}`$ , while $`\sigma _{\gamma F}`$ for 237Np is not. This trend supports the hypothesis that the fission probability for 237Np is close to 100$`\%`$, and is quite consistent with the relative fission cross sections of Fig. 5, which appear to be approaching an asymptote at the $`Z^2/A`$ value of 237Np.

In summary, we have performed a simultaneous measurement of the total photofission cross sections for 237Np, three uranium isotopes, 232Th, and natPb in the photon energy range from 0.17 to 3.84 GeV. The relative photofission cross sections show that of these nuclei, 237Np has the highest probability to undergo fission, and that the fission probability for 238U, which often has been assumed to be equal to unity, is in fact only about $`80\%`$ of that of 237Np, and does not depend strongly on the incident photon energy up to 4 GeV. These results invalidate the use of the photofission reaction alone to determine the total photoabsorption cross section for heavy nuclei; a detailed investigation of all of the exit channels following photoabsorption is required to understand completely the microscopic mechanism governing this process.

This work was supported in part by the U.S. Department of Energy under Grant No. DE-FG02-95ER40901 and by the National Science Foundation. W. R. Dodge, V. G. Nedorezov, and A. S. Sudov contributed during various stages of preparing the experimental equipment. We thanks those who took shifts during the nine days of data taking: D. Branford, B. Carnahan, K. S. Dhuga, M. Dugger, J. T. O’Brien, B. G. Ritchie, and I. I. Strakovsky. We were aided in handling the data-acquisition system by the expertise of S. P. Barrow. We would like to acknowledge the contribution of the Jefferson Lab staff, especially B. A. Mecking and E. S. Smith, for their advice and support. Finally, special thanks are due to G. V. O’Rielly for constructive discussions during the data analysis.


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# References

Calculations of single particle spectra in density functional theory

M. Ya. Amusiaa,b, V. R. Shaginyanc, 111E–mail: vrshag@thd.pnpi.spb.ru

aThe Racah Institute of Physics, Hebrew University, Jerusalem 91904, Israel
bA.F. Ioffe Physical-Technical Institute, St. Petersburg 194021, Russia
cPetersburg Nuclear Physics Institute , Gatchina 188350, Russia

## Abstract

In the context of the density functional theory we consider the single particle excitation spectra of electron systems. As a result, we have related the single particle excitations with the eigenvalues of the corresponding Kohn-Sham equations. In a case when the exchange correlation functional is approximated by the exchange functional the coupling equations are very simple, while the single particle spectra do not coincide neither with the eigenvalues of the Kohn-Sham equations nor with the ones of the Hartree-Fock equations.

PACS: 31.15.Ew; 31.50.+w Keywords: Density functional theory; Effective interaction; Excitation spectra

The density functional theory (DFT), that originated from the pioneer work of Hohenberg and Kohn , has been extremely effective in describing the ground state of finite many- electron systems. Such a success gave birth to many papers concerned with generalizations of DFT, which would permit to describe the excitation spectra also ( see e.g. \[2 - 5\]). The generalizations, on the theoretical grounds, originated mainly from the Runge-Gross theorem, which helped to transform DFT into the time-dependent density functional theory TDDFT . Both, DFT and TDDFT, are based on the one-to-one correspondence between particle densities of the considered systems and external potentials acting upon these particles. For the sake of simplicity and definiteness, while dealing with TDDFT, we assume that the time dependent part of the considered electronic system’s density $`\rho (𝐫,t)`$, which is created under the action of an external time-dependent field $`\lambda v_{ext}(𝐫,t)`$, is developing from the system’s ground state. Unfortunately, the one-to-one correspondence establishes only the existence of the functionals in principle, leaving aside a very important question on how one can construct them in reality. This is why the successes of DFT and TDDFT strongly depend upon the availability of good approximations for the functionals. This shortcoming was resolved to large extent in  where an exact equations connecting the action functional, effective interaction and linear response function were derived. But the linear response function, containing information of the particle-hole and collective excitations, does not directly present information about the single particle spectrum.

The main goal of this Letter is to derive equations describing single particle excitations of multi-electron systems, using as a basis the exact functional equations. As a result, by constructing more and more accurate functionals, one will among other things treat more and more accurately the single particle excitations.

Let us briefly outline the equations for exchange-correlation functional $`E_{xc}[\rho ]`$ of the ground state energy and exchange-correlation functional $`A_{xc}[\rho ]`$ of the action $`A[\rho ]`$ in the case when the system in question is not perturbed by an external field. In that case an equality holds

$$E_{xc}[\rho ]=A_{xc}[\rho ]|_{\rho (r,\omega =0)},$$
(1)
since $`A_{xc}`$ is also defined in the static densities domain. The exchange-correlation functional $`E_{xc}[\rho ]`$ is defined by the total energy functional $`E[\rho ]`$ (see e.g. ) as

$$E[\rho ]T_0[\rho ]+\frac{1}{2}\frac{\rho (𝐫_1)\rho (𝐫_2)}{|𝐫_1𝐫_2|}𝑑𝐫_1𝑑𝐫_2+E_{xc}[\rho ],$$
(2)
where $`T_0[\rho ]`$ is the functional of non-interacting Kohn-Sham particles. The atomic system of units $`e=m=\mathrm{}=1`$ is used in this paper. The exchange-correlation functional may be obtained from:

$$E_{xc}=\frac{1}{2}_0^1𝑑g^{}\left[\chi (𝐫_1,𝐫_2,iw,g^{})+2\pi \rho (𝐫_1)\delta (w)\delta (𝐫_1𝐫_2)\right]\frac{1}{|𝐫_1𝐫_2|}\frac{dw}{2\pi }𝑑𝐫_1𝑑𝐫_2.$$
(3)
Equation (3) presents the well-known expression for the exchange-correlation energy of a system ( see e.g. ), expressed via linear response function $`\chi (𝐫_1,𝐫_2,iw,g^{})`$, with $`g^{}`$ being the coupling constant. In order to consider (3) as describing $`E_{xc}`$, the only thing we need, is the ability to calculate the functional derivatives of $`E_{xc}`$ with respect to the density. According to (3), it means an ability to calculate the functional derivatives of the linear response function $`\chi `$ with respect to the density $`\rho (𝐫,\omega )`$ which was developed in . The linear response function is given by the integral equation,

$$\chi (𝐫_1,𝐫_2,\omega ,g)=\chi _0(𝐫_1,𝐫_2,\omega )+\chi _0(𝐫_1,𝐫_1^{},\omega )R(𝐫_1^{},𝐫_2^{},\omega ,g)\chi (𝐫_2^{},𝐫_2,\omega ,g)𝑑𝐫_1^{}𝑑𝐫_2^{},$$
(4)
with $`\chi _0`$ being the linear response function of non-interacting Kohn-Sham particles, moving in the single particle time-independent field . It is evident that the linear response function $`\chi (g=1)`$ tends to the linear response function of the system in question as $`g`$ goes to 1. The exact functional equation for $`R(𝐫_1,𝐫_2,\omega ,g)`$  looks as follows,

$$R(𝐫_1,𝐫_2,\omega ,g)=\frac{g}{|𝐫_1𝐫_2|}$$
(5)
$$\frac{1}{2}\frac{\delta ^2}{\delta \rho (𝐫_1,\omega )\delta \rho (𝐫_2,\omega )}_0^g\chi (𝐫_1^{},𝐫_2^{},iw,g^{})\frac{1}{|𝐫_1^{}𝐫_2^{}|}𝑑𝐫_1^{}𝑑𝐫_2^{}\frac{dw}{2\pi }𝑑g^{}.$$

Here $`R(𝐫_1,𝐫_2,\omega ,g)`$ is the effective interaction depending on the coupling constant $`g`$ of the Coulomb interaction. The coupling constant $`g`$ in eq. (5) is varied in the range $`(01)`$. The single particle potential $`v_{xc}`$, being time-independent, is determined by the following relation ,

$$v_{xc}(𝐫)=\frac{\delta }{\delta \rho (𝐫)}E_{xc}.$$
(6)
Here the functional derivative is calculated at $`\rho =\rho _0`$ with $`\rho _0`$ being the equilibrium density. By substituting (3) into (6), it can be shown that the single particle potential $`v_{xc}`$ has the proper asymptotic behavior ,

$$v_{xc}(r\mathrm{})v_x(r\mathrm{})\frac{1}{r}.$$
(7)
The potential $`v_{xc}`$ determines the energies $`\epsilon _i`$ and wave functions $`\varphi _i`$ of fictitious Kohn-Sham particles,

$$\left(\frac{^2}{2}+V_H(𝐫)+V_{ext}(𝐫)+v_{xc}(𝐫)\right)\varphi _i(𝐫)=\epsilon _i\varphi _i(𝐫),$$
(8)
that in turn form the linear response function $`\chi _0`$,

$$\chi _0(𝐫_1,𝐫_2,\omega )=\underset{i,k}{}n_i(1n_k)\varphi _i^{}(𝐫_1)\varphi _i(𝐫_2)\varphi _k^{}(𝐫_2)\varphi _k(𝐫_1)\left[\frac{1}{\omega \omega _{ik}+i\eta }\frac{1}{\omega +\omega _{ik}i\eta }\right],$$
(9)
and the real density of the system $`\rho `$,

$$\rho (𝐫)=\underset{i}{}n_i|\varphi _i(𝐫)|^2.$$
(10)
Here $`n_i`$ are the occupation numbers, $`V_{ext}`$ contains all external single particle potentials of the system, say the Coulomb potentials of the nuclei. Then, $`V_H`$ is the Hartree potential,

$$V_H(𝐫)=\frac{\rho (𝐫_1)}{|𝐫𝐫_1|}𝑑𝐫_1,$$
(11)
and $`\omega _{ik}`$ is the one-particle excitation energy $`\omega _{ik}=\epsilon _k\epsilon _i`$, $`\eta `$ being an infinitesimally small positive number. A few remarks regarding the well-known paradox  are in order here. The linear response function $`\chi `$ and its inverse $`\chi ^1`$ are the noncausal function, with the inverse being given by ,

$$\chi ^1(𝐫_1,𝐫_2,\omega )=\frac{\delta ^2A[\rho ]}{\delta \rho (𝐫_1,\omega )\delta \rho (𝐫_2,\omega )}.$$
(12)
These functions can be used on equal footing with the causal ones without any contradictions related to the interplay between the causality and symmetry properties of the linear response functions . While the inverse, given by eq. (12), can be used to construct both causal and noncausal linear response functions. The described above equations (2-5) solve the problem of calculating $`E_{xc}`$, the ground state energy and the particle-hole and collective excitation spectra of a system without resorting to approximations for $`E_{xc}`$ based on additional and foreign to the considered problem calculations such as Monte Carlo simulations, or something of this kind. We note, that using these approximations, one faces difficulties in constructing the effective interaction of finite radius and the linear response functions . On the base of the suggested approach one can solve these problems. For instance, in the case of a homogeneous electron liquid it is possible to determine analytically an efficient approximate expression $`R_{RPAE}`$ for the effective interaction $`R`$, which essentially improves the well-known Random Phase Approximation  by taking into account the exchange of electrons properly, thus forming the Random Phase Approximation with Exchange. The corresponding expression for $`R_{RPAE}`$ is as follows

$$R_{RPAE}(q,g,\rho )=\frac{4\pi g}{q^2}+R_E(q,g,\rho ),$$
(13)
where

$$R_E(q,g,\rho )=\frac{g\pi }{p_F^2}\left[\frac{q^2}{12p_F^2}\mathrm{ln}\left|1\frac{4p_F^2}{q^2}\right|\frac{2p_F}{3q}\mathrm{ln}\left|\frac{2p_Fq}{2p_F+q}\right|+\frac{1}{3}\right].$$
(14)
Here the electron density $`\rho `$ is connected to the Fermi momentum by the ordinary relation $`\rho =p_F^3/3\pi ^2`$. Having at hand the effective interaction $`R_{RPAE}(q,g,\rho )`$, one can calculate the correlation energy $`\epsilon _c`$ per electron of the electron gas with the density $`r_s`$. The dimensionless parameter $`r_s=r_0/a_B`$ is usually introduced to characterize the density, with $`r_0`$ being the average distance between electrons, and $`a_B`$ is the Bohr radius. The density is high, when $`r_s1`$.
Table 1.  Correlation energy per electron in eV of an electron gas of the density $`r_s`$. The Monte Carlo results  $`\epsilon _c^M`$ are compared with the RPA calculations and with the results of . $`\epsilon _{RPA}`$ denotes the results of RPA calculations, and $`\epsilon _{RPAE}`$ denotes the results of the calculations when the effective interaction $`R`$ was approximated by $`R_{RPAE}`$ .

| $`r_s`$ | $`\epsilon _c^M`$ | $`\epsilon _{RPA}`$ | $`\epsilon _{RPAE}`$ |
| --- | --- | --- | --- |
| 1 | -1.62 | -2.14 | -1.62 |
| 3 | -1.01 | -1.44 | -1.02 |
| 5 | -0.77 | -1.16 | -0.80 |
| 10 | -0.51 | -0.84 | -0.56 |
| 20 | -0.31 | -0.58 | -0.38 |
| 50 | -0.16 | -0.35 | -0.22 |

As can be seen from Table 1, the effective interaction $`R_{RPAE}(q,\rho )`$ permits to describe the electron gas correlation energy $`\epsilon _c`$ in an extremely broad interval of density variation. Note, that even at $`r_s=10`$ the mistake is no more than 10% as compared to Monte Carlo calculations, while the result becomes almost exact at $`r_s=1`$ and is absolutely exact when $`r_s0`$ .

Now let us calculate the single particle energies $`ϵ_i`$, that, generally speaking, do not coincide with the eigenvalues $`\epsilon _i`$ of eq. (8). Note that these eigenvalues do not have the physical meaning of a particle energy (see e.g. ). To calculate the single particle energies one can use the Landau equation

$$\frac{\delta E}{\delta n_i}=ϵ_i.$$
(15)
Eq. (15) can be used since, as it follows from eqs. (4,9,10), the linear response functions $`\chi `$ and $`\chi _0`$, and the density $`\rho `$ depend upon the occupation numbers. Thus, one can consider the ground state energy as a functional of the density and the occupation numbers

$$E[\rho (𝐫),n_i]=T_k[\rho (𝐫),n_i]+\frac{1}{2}V_H(𝐫)\rho (𝐫)d(𝐫)+V_{ext}(𝐫)\rho (𝐫)d(𝐫)+E_{xc}[\rho (𝐫),n_i].$$
(16)
Here $`T_k`$ is the functional of the kinetic energy of non-interacting Kohn-Sham particles. Upon substituting eq. (16) into (15) and using eqs. (3,8), one gets, that the single particle energies $`ϵ_i`$ can be presented by the following expression,

$$ϵ_i=\epsilon _i<\varphi _i|v_{xc}|\varphi _i>\frac{1}{2}\frac{\delta }{\delta n_i}\left[\frac{\chi (𝐫_1,𝐫_2,iw)+2\pi \rho (𝐫_1)\delta (w)\delta (𝐫_1𝐫_2)}{|𝐫_1𝐫_2|}\right]\frac{dwdg^{}d𝐫_1d𝐫_2}{2\pi }.$$
(17)
The first and second terms on the right in eq. (17) is linked with the derivative of functional $`T_k`$ with respect to occupation numbers $`n_i`$. To calculate the derivative we consider an auxiliary system of non-interacting particles moving in a field $`U(𝐫)`$. Then its ground state energy $`E_0`$ is given by the following equation

$$E_0=T_k+U(𝐫)\rho (𝐫)𝑑𝐫.$$
(18)
Varying $`E_0`$ with respect to the occupation numbers one gets the desirable result,

$$\epsilon _i=\frac{\delta E_0}{\delta n_i}=\frac{\delta T_k}{\delta n_i}+<\varphi _i|U|\varphi _i>,$$
(19)
provided $`U=V_H+V_{ext}+v_{xc}`$. The third term is related to the contribution coming from $`E_{xc}`$ defined by eq. (3). The derivative $`\delta \chi /\delta n_i`$, as it follows from eq. (4), is given by,

$$\frac{\delta \chi }{\delta n_i}=\frac{\delta \chi _0}{\delta n_i}+\frac{\delta \chi _0}{\delta n_i}R\chi +\chi _0\frac{\delta R}{\delta n_i}\chi +\chi _0R\frac{\delta \chi }{\delta n_i}.$$
(20)
In eq. (20) for the sake of brevity we omit the spatial integrations. The variational derivative $`\delta \chi _0/\delta n_i`$ is calculated directly from (9) and has the simple functional form,

$$\frac{\delta \chi ^0(𝐫_1,𝐫_2,\omega )}{\delta n_i}=\left[G_0(𝐫_1,𝐫_2,\omega +\epsilon _i)+G_0(𝐫_1,𝐫_2,\omega +\epsilon _i)\right]\varphi _i^{}(𝐫_1)\varphi _i(𝐫_2),$$
(21)
with $`G_0(𝐫_1,𝐫_2,\omega )`$ being the Green function of $`N`$ non-interacting electrons moving in the single particle potential $`V_H+v_{xc}+V_{ext}`$. We do believe, and some evidences can be found in , that the contribution coming from $`\delta R/\delta n_i`$ is small. Nonetheless even having omitted this term, we have still to deal with rather complex eq. (17). Therefore, it is of interest to illustrate the general consideration of the one-electron energies with a simple and important example, when only the exchange part $`E_x`$ of the total exchange-correlation functional is selected to be treated rigorously, using an approximation for $`E_c=E_{xc}E_x`$. Taking into account calculations of $`\epsilon _c`$ given in Table 1, and the local density approximation, one gets,

$$E_c[\rho ]=\rho (𝐫)\epsilon _c((𝐫))𝑑𝐫.$$
(22)
For the functional $`E_x`$ we have an exact expression ,

$$E_x[\rho ]=\frac{1}{2}\left[\chi _0(𝐫_1,𝐫_2,iw)+2\pi \rho (𝐫_1)\delta (w)\delta (𝐫_1𝐫_2)\right]\frac{1}{|𝐫_1𝐫_2|}\frac{dw}{2\pi }𝑑𝐫_1𝑑𝐫_2.$$
(23)
As it is seen from eq. (6), single particle potential $`v_{xc}`$ takes the form,

$$v_{xc}(𝐫)=v_x(𝐫)+v_c(𝐫),$$
(24)
with the potentials $`v_x(𝐫)`$ and $`v_c(𝐫)`$ given by the following expressions

$$v_x(𝐫)=\frac{\delta E_x}{\delta \rho (𝐫)};v_c(𝐫)=\frac{\delta E_c}{\delta \rho (𝐫)}.$$
(25)
The potential $`v_x(𝐫)`$ can be calculated exactly , while there are quite suitable approximations to the potential $`v_c(𝐫)`$ (see e.g. ). Presenting single particle potential $`v_{xc}(𝐫)`$ in such a way as (25), we simplify the calculations a lot, preserving at the same time the asymptotic condition (7), namely $`v_{xc}(r\mathrm{})1/r`$. This condition is of crucial importance for calculations of $`\epsilon _i`$ related to the Kohn-Sham vacant states (see eq. (8)). In the same way as eq. (17) was derived, one gets,

$$ϵ_i=\epsilon _i<\varphi _i|v_x|\varphi _i>\frac{1}{2}\frac{\delta }{\delta n_i}\left[\frac{\chi _0(𝐫_1,𝐫_2,iw)+2\pi \rho (𝐫_1)\delta (w)\delta (𝐫_1𝐫_2)}{|𝐫_1𝐫_2|}\right]\frac{dwd𝐫_1d𝐫_2}{2\pi }.$$
(26)
After straightforward calculations one arrives at rather simple result for the single particle spectra, that are to be compared with experimental results,

$$ϵ_i=\epsilon _i<\varphi _i|v_x|\varphi _i>\underset{k}{}n_k\left[\frac{\varphi _i^{}(𝐫_1)\varphi _i(𝐫_2)\varphi _k^{}(𝐫_2)\varphi _k(𝐫_1)}{|𝐫_1𝐫_2|}\right]𝑑𝐫_1𝑑𝐫_2.$$
(27)
single particle levels $`ϵ_i`$, given by eq. (27), resemble the ones that are obtained within the Hartree-Fock (HF) approximation. If the wave functions $`\varphi _i`$ would be solutions of the HF equations and the correlation potential $`v_c(𝐫)`$ would be omitted, the energies $`ϵ_i`$ would exactly coincide with their eigenvalues $`\epsilon _i`$. But this is not the case, since $`\varphi _i`$ are solutions of eq. (8), and the energies $`ϵ_i`$ do not coincide with either HF eigenvalues or with the ones of eq. (8).

In summary, we have shown that it is possible to calculate the single particle excitations within the framework of DFT. The developed equations allow for calculations of the single particle excitation spectra of any multielectron system such as atoms, molecules and clusters. We anticipate as well that these equations when applied to solids will produce a quite reasonable results for the single particle spectra and energy gap at various high-symmetry points in the Brillouin zone. We have also related the eigenvalues of the single particle Kohn-Sham equations to the real single particle spectrum. In the most straightforward case, when the exchange functional is treated rigorously while the correlation functional is taken in the local density approximation, the coupling equations are very simple. The single particle spectra do not coincide either with the eigenvalues of the Kohn-Sham equations or with the ones of the Hartree-Fock equations, even provided the contribution coming from the correlation functional is omitted.

This research was funded in part by INTAS under Grant No. INTAS-OPEN 97-603.


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# A Self-Occulting Accretion Disk in the SW Sex Star DW UMa 1footnote 11footnote 1Based on observations with the NASA/ESA Hubble Space Telescope, obtained at the Space Telescope Science Institute, which is operated by the Association of Universities for Research in Astronomy, Inc. under NASA contract No. NAS5-26555.

## 1 Introduction

The SW Sex stars are a sub-class of nova-like cataclysmic variables (NLCVs). Like all NLCVs, they are semi-detached, close binary systems, in which a late-type main sequence secondary star loses mass to a WD primary via Roche-lobe overflow onto an optically thick accretion disk. However, they also exhibit a number of peculiar characteristics that are not shared by “ordinary” NLCVs (e.g. Thorstensen et al. 1991; Dhillon, Jones & Marsh 1994; Rutten, van Paradijs & Tinbergen 1992): (i) 7 of the 10 current members of the class are eclipsing systems (for an up-to-date list with references, see Hoard, Thorstensen & Szkody 2000); (ii) their continuum eclipses appear to be more V-shaped (as opposed to U-shaped) than those of other NLCVs; (iii) their optical emission lines are single-peaked (instead of double-peaked, as expected for lines formed in a rotating accretion disk); (iv) their low-excitation optical emission lines are only weakly eclipsed at primary minimum, but appear to undergo absorption events at the opposite orbital phase; (v) the radial velocity curves derived from their optical emission lines exhibit significant phase shifts relative to photometric minimum. The V-shaped eclipses noted in (ii) are often interpreted as evidence for flatter-than-expected radial temperature distributions and non-stationary accretion in SW Sex star disks (e.g. Rutten et al. 1992; Horne 1999).

At least four different models have been proposed to explain the SW Sex stars’ “mysterious, but consistent behavior” (Thorstensen et al. 1991). The physical mechanisms invoked in these models are: (i) a WD-anchored magnetic field that dominates the geometry of the accretion flow (Williams 1989; Dhillon, Marsh & Jones 1991); (ii) an accretion disk wind that alters the radiative transfer of the optical emission lines and the energy budget of the accretion disk (Honeycutt, Schlegel & Kaitchuck 1986; Murray & Chiang 1996; Dhillon & Rutten 1995); (iii) an accretion stream from the secondary star that overflows the outer disk edge (Hellier & Robinson 1994), possibly in combination with either non-axisymmetric, vertical disk structure (Hoard 1998; Hoard et al. 2000) or a flared, but not self-occulting disk (Hellier 1998); (iv) a disk-anchored magnetic field that acts as a propeller and ejects a significant amount of material out of the system (Horne 1999).

No real consensus has emerged to date regarding which, if any, of these models is correct. In our view, this is partly because the models have been tested almost exclusively against the known, optical characteristics of the SW Sex stars – which they were designed to reproduce in the first place. A promising, complementary approach is to compare the models to observation in a qualitatively different observational regime. With this idea in mind, we have obtained high time- and medium spectral resolution ultraviolet (UV) spectroscopy of the SW Sex star DW UMa with the Space Telescope Imaging Spectrograph (STIS) on board the HST. Much to our initial disappointment, our observations found DW UMa in a deep (V $``$ 17.6) low state (in the high state, V $``$ 14.5). However, a comparison of our HST data to International Ultraviolet Explorer (IUE) observations of DW UMa in its “normal”, high state reveals a surprising result: DW UMa’s far-UV continuum (shortward of 1450 Å) is higher in the low state than in the high state. As we will discuss, the simplest interpretation of this result is that the WD in DW UMa is geometrically occulted by the rim of the accretion disk in the high state.

## 2 Observations and Analysis

The HST/STIS observations of DW UMa took place on January 25 of 1999 (UT) and covered just over two complete cycles of DW UMa’s 3.28 hr orbital period. Near-simultaneous optical photometry obtained from the MDM observatory puts DW UMa at about $`V17.6`$ around the time of the HST observations. The instrumental set-up consisted of the 52″ $`\times `$ 0.2″ slit, the FUV-MAMA detectors and the G140L grating, yielding a wavelength coverage of 1150 Å - 1720 Å at a resolution of $``$1 Å (FWHM). TIME-TAG mode was used throughout, i.e. individual photon arrival times were recorded at a sampling rate of 125$`\mu `$s. The data were split into suitable “sub-exposures” with the IRAF task INTTAG within STSDAS/CALSTIS. These sub-exposures were then calibrated via the standard CALSTIS pipeline, using the reference files available in December 1999. The absolute flux scale of the flux-calibrated spectra is accurate to about 4%.

In Figure 1, we show the out-of-eclipse UV spectrum of DW UMa between HJD 2451204.122 – 2451204.168, a time interval during which the flux from the target was particularly stable. The corresponding orbital phase range is 0.32 – 0.65. The spectrum is quite blue and dominated by absorption lines, as expected for a hot WD. The thick line in Figure 1 is the best-fitting synthetic WD spectrum, which was obtained by interpolation from a grid of LTE model spectra calculated with TLUSTY/SYNSPEC (Hubeny, Lanz & Jeffery 1994 Hubeny 1988; Hubeny & Lanz 1995). The model spectrum is characterized by seven free parameters: (i) the effective temperature ($`T_{eff}`$); (ii) the surface gravity ($`\mathrm{log}g`$); (iii) the projected rotational velocity ($`v\mathrm{sin}i`$); (iv) the metal abundance ($`Z`$); (v) the interstellar reddening ($`E_{BV}`$); (vi) the interstellar neutral hydrogen column ($`\mathrm{log}N_H`$); (vii) the normalization ($`N`$). The Helium abundance was kept fixed at its solar value to match the depth of the He ii 1640 Å feature.

Obvious/suspected interstellar lines were masked out in the fit, except for the interstellar contribution to Ly $`\alpha `$, which was modeled as a fully damped absorption profile. We also masked out three additional features, which we tentatively identify as blue-shifted components of C iii 1175 Å, Si iv 1397 Å and C iv 1549 Å (see bottom panel of Figure 1). All of these features lie at $`1700\pm 150`$ km s-1 from the rest wavelengths of their parent lines and are therefore probably formed in an outflow from the system. This identification is also supported by (i) the P-Cygni character of the fit residuals in the vicinity of the two Carbon lines (especially C iv 1549 Å), and (ii) the presence of two features in the residuals shortward of 1400 Å, whose spacing is consistent with the two components of the Si iv 1397 Å doublet.

The fit shown in Figure 1 gives a $`\chi ^2`$ of 1079 for 712 degrees of freedom ($`\chi _v^2=1.5`$). The corresponding model parameters are listed in Table 1. The low reddening and small Hydrogen column we derive are consistent with each other, with a previous reddening determination (Szkody 1987) and with the total galactic value of $`\mathrm{log}N_H=19.8`$ in the direction of DW UMa (Dickey & Lockman 1990). Table 1 also contains estimates of the mass and radius of DW UMa’s WD, which are based on the carbon-core WD models of Panei, Althaus & Benvenuto (2000) for our best-fit values for $`T_{eff}`$ and $`\mathrm{log}g`$. The distance estimate in Table 1 is based on the normalization of the spectral fit and the WD radius estimate. The relatively large value of $`d=830\pm 150`$ pc is consistent with the lower limit of $`450850`$ pc (depending on the spectral type of the secondary) obtained by Marsh & Dhillon (1997). Potential sources of systematic error on our parameters include: (i) the possible contribution of other components to the spectrum (e.g. the outflow or a residual disk); (ii) the choice of masking windows in the spectral fit; (iii) the application of a mass-radius relation for isolated WDs to an accretion-heated WD in a NLCV; (iv) our assumption that the WD is entirely unobscured.

## 3 Discussion

For comparison with our low state HST observations, we also show in Figure 1 a high state, out-of-eclipse spectrum of DW UMa obtained approximately 13 years earlier with IUE (SWP27097; Szkody 1987). The IUE spectrum is much redder than the HST one, and, unlike the latter, contains strong emission lines. Most importantly, however, the UV continuum shortward of 1450 Å is actually higher in the low state HST spectrum than in the high state IUE one. Thus if we are correct in attributing the low-state UV light to the WD primary, our view of this system component must be blocked in the high state. 333The only alternative we can think of is that the WD is much cooler in the high state than in the low state. We discard this as physically implausible, since the temperature of the WD is expected to increase with increasing accretion rate (Sion 1999). We have also inspected the five other (2 SWP and 3 LWP) UV spectra of DW UMa that were taken by IUE. All of them share the flat UV continuum slope of the high-state IUE spectrum shown in Figure 1, and none exhibits a significantly higher UV flux level. Since the combined IUE observations cover the entire orbital cycle (Szkody 1987), the WD in DW UMa appears to be obscured at most or all binary phases during the high state.

The simplest interpretation of these findings is that, in the high state, our view of the WD is blocked by the rim of a flaring, optically thick accretion disk. 444A flat, geometrically thin, optically thick disk can occult no more than half of the projected area of the WD. The presence of such a disk can therefore reduce the high state WD flux by at most a factor of two. The maximum discrepancy between low-state and high-state continua is larger than this. Moreover, the hot, inner regions of a geometrically thin disk would themselves contribute substantially to the far-UV flux, offsetting the effect of the WD occultation. For a disk with semi-opening angle $`\alpha `$ (measured at its outer edge), this requires that $`i+\alpha 90^o`$. In a deeply eclipsing system like DW UMa, this condition may well be met (see below). Our results can then be explained as follows. In the high state, the inner disk, the WD and the front of the disk are all hidden from view by the disk’s front rim. The only elements that remain visible are the cool, outer regions on the back of the disk, as well as the occulting disk rim itself. The observed UV flux in the high state is therefore much lower (and the UV spectrum much redder) than if the hot, inner disk, and the WD at its center, were visible. In the low state, the mass transfer rate from the secondary star is severely reduced or completely shut off. The accretion disk then becomes optically thin (or disappears completely), and the WD emerges. In order to be consistent with the observations, this picture requires that the hot, compact WD should match or exceed the far-UV – but not the optical – output of the much cooler, visible regions of the high-state accretion disk. This is plausible, given the differences in effective temperature and projected area associated with these system components. For example, for two blackbodies at temperatures $`T_1=45,000`$ K and $`T_2=15,000`$ K, the ratio $`B_\lambda (T_1)/B_\lambda (T_2)`$ is approximately 92 at $`\lambda =1450`$ Å but only about 6 at $`\lambda =5550`$ Å. So if the visible portions of the high state disk have a characteristic temperature near $`T_2`$ and present a projected area around 100 times that of the WD, the UV flux in the low state will be similar to that in the high state, whereas the optical flux will be 3 magnitudes (15$`\times `$) lower, as is observed.

Thus the simple hypothesis that DW UMa in the high state harbors a self-occulting accretion disk can account for: (i) the red UV colors in the high state; (ii) the blue UV colors in the low state; (iii) the approximate equality of the high- and low-state UV flux levels; (iv) the lack of such an equality in the optical waveband. Given this success, it is interesting to explore the impact of the self-occultation scenario more generally, i.e. beyond its specific application to our HST observations of DW UMa. First, it is obvious that the preference for eclipsing systems in the SW Sex class is explained quite naturally if at least some aspects of the SW Sex syndrome are related to the presence of a self-occulting accretion disk. Second, Smak (1994) has pointed out that a flared accretion disk will produce increasingly V-shaped continuum eclipse light curves as it is viewed increasingly edge-on. This effect is due to the increasing relative contribution of the facing disk rim to the total light. But an additional effect is at work in a self-occulting disk: since the hot disk center is permanently hidden from view, even the top of the disk produces a more V-shaped eclipse in this case (Rutten 1998). Third, the line profiles produced by a self-obscured, flared disk will be significantly different from those produced by a fully visible disk. This may have a bearing on the peculiar optical emission line behaviour characteristics of the SW Sex stars.

To illustrate and explore the last two points, we show in Figure 2 some synthetic eclipse light curves and line profiles. In calculating these models, the following parameters were adopted: (i) primary mass: $`M_{WD}=0.5M_{}`$; (ii) mass ratio and inclination: $`q=M_2/M_{WD}=0.4`$ and $`i=82^o`$; (iii) secondary radius: $`R_2=0.27R_{}`$; (iv) accretion disk radius: $`R_{disk}=0.8L_1`$; (v) radial surface brightness distribution: $`SR^{3/2}`$. The combination of $`q`$ and $`i`$ in (ii) gives an eclipse width roughly consistent with that of DW UMa (Dhillon et al. 1994). $`R_2`$ is based on Smith & Dhillon’s (1998) mass-radius relation for CV secondaries, taking $`M_2=qM_{WD}`$. $`L_1`$ is the distance from the WD to the inner Lagrangian point, and $`R_{disk}`$ is based on DW UMa’s total eclipse width in the high state (Dhillon et al. 1994). The radial surface brightness distribution in (v) is applied to both lines and continuum. To explore the effect of the shape of the disk on line profiles and continuum light curves, we have calculated two types of models. In one, the disk is described as flat, but with a raised rim at its outer edge; in the other, the disk is taken to have a constant aspect ratio H/R. These two shapes are the limiting cases of concave disks. In both cases, we have set $`\alpha =\mathrm{arctan}[H(R_{disk})/R_{disk}]=10^o`$. We have also considered two limiting cases for emission from the facing rim: for each disk shape, we present models with and without rim emission. In the former, the surface brightness of the rim is the same as at the top edge of the disk. All model line profiles were calculated in both optically thin and thick limits. For the latter, we generalized slightly the treatment given in Horne & Marsh 1986 to account for the flare of the disk.

The third row of panels in Figure 2 shows that self-obscured disks do indeed produce much more V-shaped continuum eclipses than a flat disk, regardless of the precise disk shape. As expected, the effect is particularly pronounced when the rim contributes significantly to the emission. Thus self-occultation can easily account for the V-shaped continuum eclipses of the SW Sex stars and for the correspondingly flat T(R) distributions obtained in eclipse mapping studies of SW Sex stars (Rutten et al. 1992). The bottom row of panels in Figure 2 shows that the line profiles produced by self-obscured disks are weaker and narrower than those produced by a flat disk. This is because the bright, quickly rotating inner disk regions are no longer visible in a self-occulted disk. However, the line profiles are generally still double peaked. Thus self-occultation alone can probably not account for the single-peaked profiles of the optical lines in the SW Sex stars. Self-occultation may nevertheless be key to the production of single-peaked line profiles in some of these systems. In particular, the weakness of lines produced by a self-obscured disk may allow a secondary, normally negligible, line emission mechanism to dominate. This mechanism could actually be at work in all NLCVs, but may only be observable in the SW Sex stars.

We are grateful to Joe Patterson, Jonathan Kemp, John Thorstensen and Cindy Taylor for their contributions to this project and to Leandro Althaus for providing his WD mass-radius relations in electronic form. Support for this work was provided by NASA through grant number GO-7362 from the Space Telescope Science Institute (STScI), which is operated by AURA, Inc.,under NASA contract NAS5-26555. Additional support for CK was provided by NASA through Hubble Fellowship grant HF01109.0198A, also awarded by STScI.


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# Acknowledgments

## Acknowledgments

The Sher Alam’s work is supported by the Japan Society for for Technology \[JST\]. S. B. Mohamed thanks NEDO for support.