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# Defect formation and local gauge invariance

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## Abstract

We propose a new mechanism for formation of topological defects in a U(1) model with a local gauge symmetry. This mechanism leads to definite predictions, which are qualitatively different from those of the Kibble-Zurek mechanism of global theories. We confirm these predictions in numerical simulations, and they can also be tested in superconductor experiments. We believe that the mechanism generalizes to more complicated theories.

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When a global symmetry is spontaneously broken in a phase transition, it is generally accepted that the formation of topological defects is well described by the Kibble-Zurek (KZ) scenario . As the transition takes place in a finite time, the correlation length of the order parameter cannot keep up with its equilibrium value, which diverges at the transition point. The maximum correlation length reached determines the average distance of the defects in the final state , and it can be estimated from the critical dynamics of the theory . This scenario has been tested in many numerical simulations  and in experiments with 3He  and 4He . Although the experimental results for 4He are in disagreement with the theory, the general picture is believed to be correct.

However, in theories where the relevant symmetry is a local gauge invariance, e.g. in superconductors or in cosmology , the validity of the KZ scenario has been questioned , although lattice simulations  have found compatible results. Evidence that the KZ scenario might not work in these cases has been provided by recent experiments on YBCO superconductors . Instead of detecting individual vortices, the authors measured the total net flux through the whole system, and found it to be zero within the accuracy of the experimental setup, in contradiction with predictions of the KZ scenario.

The purpose of this letter is to suggest a simple and intuitive picture for defect formation in theories with local gauge symmetries. This picture is quite different from the KZ scenario and leads to definite predictions, which we have confirmed in numerical simulations. Furthermore, they can also be tested in superconductor experiments.

Let us first review the KZ picture for the global case and consider for simplicity a U(1) symmetric field theory in $`D`$ spatial dimensions. In the broken phase, the vacuum manifold is topologically a circle and the topological defects are therefore vortices with dimensionality $`D2`$. The Hamiltonian contains a gradient term $`|\stackrel{}{}\varphi |^2`$, where $`\varphi =v\mathrm{exp}(i\theta )`$ is the order parameter field. Deep in the broken phase, the gradient term implies that $`\stackrel{}{}\theta 0`$ in equilibrium. Thus the phase angle is correlated at infinitely long distances, but since it takes an infinitely long time for the system to achieve that, after the transition $`\theta `$ will be approximately constant only inside domains of size $`\widehat{\xi }`$, given by the maximum correlation length reached during the transition, and its value will be uncorrelated between these domains . Since vortices are characterized by a non-zero change of $`\theta `$ around a closed loop, they are formed where three domains meet with a probability that is independent of the size of the domains. Consequently, the final vortex number in the global case behaves as $`N\widehat{\xi }^2`$. The value of $`\widehat{\xi }`$ can be estimated from the critical slowing down of the dynamics during the transition .

If the symmetry is local, there is another, competing mechanism, which dominates if the transition is sufficiently slow. In the temporal gauge $`A_0=0`$, the Hamiltonian for a relativistic gauged U(1) scalar field theory in three spatial dimensions is

$$H=d^3x\left[\frac{1}{2}\stackrel{}{E}^2+\frac{1}{2}\stackrel{}{B}^2+|\mathrm{\Pi }|^2+|\stackrel{}{D}\varphi |^2+V(\varphi )\right],$$
(1)
where $`\mathrm{\Pi }=_0\varphi `$ is the canonical momentum, $`\stackrel{}{E}=_0\stackrel{}{A}`$ and $`\stackrel{}{B}=\stackrel{}{}\times \stackrel{}{A}`$ the electric and magnetic field strengths, and $`V(\varphi )`$ the potential of the scalar field. The corresponding equations of motion are

$`_0^2\varphi `$ $`=`$ $`\stackrel{}{D}^2\varphi V^{}(\varphi ),`$ (2)
$`_0\stackrel{}{E}`$ $`=`$ $`\stackrel{}{}\times \stackrel{}{B}+2e\mathrm{Im}\varphi ^{}\stackrel{}{D}\varphi ,`$ (3)
$`\stackrel{}{}\stackrel{}{E}`$ $`=`$ $`2e\mathrm{Im}\varphi ^{}_0\varphi .`$ (4)
(Note that we use units with $`k_B=\mathrm{}=c=\mu _0=1`$.) More generally, we will consider the analogous system in $`D`$ spatial dimensions. Because the gradient has been replaced by a covariant derivative $`\stackrel{}{D}\varphi =\stackrel{}{}\varphi +ie\stackrel{}{A}\varphi `$, the energy is minimized in the broken phase if $`\stackrel{}{}\theta e\stackrel{}{A}`$. In the presence of a magnetic flux, this condition cannot be satisfied everywhere and frustrations, vortices, are formed. Although the magnetic flux is zero on the average, the thermal fluctuations give it a non-zero variance. When the system enters the broken phase, it tries to rearrange the field configuration to minimize the magnetic flux and the energy associated with it. Because of the finite time available, this is not possible for the fluctuations with the longest wavelengths and they freeze in their initial form, but at shorter distances the fluctuations of the magnetic flux are smoothed out. Therefore, immediately after the transition, before the flux is localized into vortices, its configuration consists of domains inside which it is approximately uniform and which have some characteristic size $`\widehat{\xi }`$.

If we calculate the winding number around a curve $`C`$, which encircles one of the domains discussed above, it typically does not vanish, but instead

$`n_C`$ $``$ $`{\displaystyle \frac{1}{2\pi }}{\displaystyle _C}𝑑\stackrel{}{r}\stackrel{}{}\theta {\displaystyle \frac{e}{2\pi }}{\displaystyle _C}𝑑\stackrel{}{r}\stackrel{}{A}{\displaystyle \frac{e}{2\pi }}\mathrm{\Phi }_C,`$ (5)
where $`\mathrm{\Phi }_C`$ is the magnetic flux through the curve $`C`$. Because the flux rearrangements at the transition were only able to change its distribution inside the domain, $`\mathrm{\Phi }_C`$ has the same value it had in the symmetric phase. We can estimate it in the standard way by calculating the energy $`E(\mathrm{\Phi }_C)`$ associated with the flux. Inside the domains, the flux is uniform and therefore

$$E(\mathrm{\Phi }_C)\widehat{\xi }^D\left(\frac{\mathrm{\Phi }_C}{\widehat{\xi }^2}\right)^2=\widehat{\xi }^{D4}\mathrm{\Phi }_C^2.$$
(6)
Requiring $`E(\mathrm{\Phi }_C)T`$ gives the typical value of the flux

$$\mathrm{\Phi }_CT^{1/2}\widehat{\xi }^{2D/2}.$$
(7)
Using Eqs. (5) and (7), we can now estimate the area density of vortices after the transition. Suppose we have in our $`D`$-dimensional space a surface of area $`A`$, then it is split into $`A\widehat{\xi }^2`$ domains in the transition. Each domain contains $`N_0(e/2\pi )\mathrm{\Phi }_C`$ vortices, and we will assume that $`N_0>1`$. Then, the total number of vortices piercing the surface per unit area is

$$N/A\frac{e}{2\pi }T^{1/2}\widehat{\xi }^{D/2}.$$
(8)
In particular, at $`D=2`$, $`N\widehat{\xi }^1`$.

In addition, vortices will also be formed by a variant of the KZ mechanism. Initially, these vortices behave like global vortices, but eventually a quantum of magnetic flux is generated inside each of them, making them truly local vortices. However, the KZ mechanism is only important if the transition is very rapid or the temperature very low, i.e. $`N_0<1`$. Thus we will neglect it in the following.

At $`D=3`$, the vortices formed inside the domains form a network at distances longer than $`\widehat{\xi }`$, and in this network most vortices will be in the form of closed loops, which will quickly shrink into a point and disappear. Therefore it is useful to consider a border-line case between $`D=2`$ and $`D=3`$, where one of the dimensions $`L_z`$ is very short. As long as $`L_z<\widehat{\xi }`$, the vortices will wind around the short dimension rather than forming loops and therefore they will be stable. Now the domains have the form of a short cylinder, and the estimate (8) generalizes easily to this case, yielding

$$N/A\frac{e}{2\pi }T^{1/2}L_z^{1/2}\widehat{\xi }^1L_z^{1/2}.$$
(9)
The correlations between the vortices in the final state will also be different from those predicted by the KZ mechanism. Let us consider a system after the transition and assume that there is a vortex with a positive winding at point $`\stackrel{}{x}`$. In the KZ scenario, the distance to the nearest other vortex should be roughly $`\widehat{\xi }`$. If we calculate the winding number $`n_C(r)`$ of a circular loop $`C`$ of radius $`r`$ centered at $`\stackrel{}{x}`$, it follows that at $`r<\widehat{\xi }`$, the winding number is close to one. However, at distances $`r>\widehat{\xi }`$, the phase angle is independent of whether there is a vortex inside at $`\stackrel{}{x}`$ or not, and therefore $`n_C(r)=0`$. Thus, in the KZ scenario,

$$n_C(r)\{\begin{array}{cc}1,\hfill & r<\widehat{\xi },\hfill \\ 0,\hfill & r>\widehat{\xi }.\hfill \end{array}$$
(10)
Again, our case is very different. Inside a single domain, all vortices have the same sign, and $`n_C(r)`$ is therefore an increasing function of $`r`$ at $`r<\widehat{\xi }`$. At $`r>\widehat{\xi }`$, $`n_C(r)`$ gets contributions from different domains, and since they are all independent they average to zero and $`n_C(r)`$ becomes a constant. The behaviour in our scenario is therefore totally different from Eq. (10):

$$n_C(r)\{\begin{array}{cc}1+c_0r^2,\hfill & r<\widehat{\xi },\hfill \\ c_1,\hfill & r>\widehat{\xi },\hfill \end{array}$$
(11)
where $`c_00`$ and $`c_11`$ are constants.

Finally, let us discuss the dependence of $`\widehat{\xi }`$ on the “quench” timescale $`\tau _Q`$, which parameterizes the rate at which the phase transition takes place. For definiteness, we consider the potential

$$V(\varphi )=m^2(t)|\varphi |^2+\lambda |\varphi |^4,$$
(12)
where the mass parameter is changed linearly across its critical value

$$m(t)^2=m_c^2\delta m^2\frac{t}{\tau _Q}.$$
(13)
In reality, $`m_c^2`$ is not equal to zero when thermal fluctuations are taken into account, but let us use the mean-field approximation in the following, in which case it is.

If we know the photon dispersion relation $`\omega =\omega (k)`$ at the transition point and its neighbourhood, we can estimate that a Fourier mode of wave number $`k_i`$ falls out of equilibrium during the transition if the adiabaticity condition is not satisfied

$$\left|\frac{d\omega (k)}{dt}\right|>|\omega (k)|^2.$$
(14)
However, the calculation of the dispersion relation is beyond the scope of this letter, and we will instead only consider two simple special cases: the overdamped case (OD), where the dynamics is dominated by a $`k`$-independent damping rate $`\gamma `$, and the underdamped case (UD) with the free-field dispersion relation:

$$\omega =i\gamma ^1(k^2+m_\gamma ^2)(\mathrm{OD}),(k^2+m_\gamma ^2)^{1/2}(\mathrm{UD}).$$
(15)
These same special cases have been discussed in the context of global theories in Ref. , but we stress that it is by no means clear that the dynamics is well described by either of these cases. Furthermore, we assume that the photon mass for the relevant modes behaves as $`m_\gamma ^22e^2|\varphi |^2`$, and that $`|\varphi |^2`$ is given by its equilibrium value $`|\varphi |^2=m^2(t)/2\lambda t/\tau _Q`$.

Now, Eq. (14) tells us that the highest wave numbers that fall out of equilibrium behave as

$$\widehat{k}\tau _Q^{1/4}(\mathrm{OD}),\tau _Q^{1/3}(\mathrm{UD}).$$
(16)
The domain size $`\widehat{\xi }`$ is then simply given by $`\widehat{\xi }2\pi /\widehat{k}`$, and using Eq. (8), we can write down the dependence of the final vortex number on $`\tau _Q`$ in two dimensions as

$$N\tau _Q^{1/4}(\mathrm{OD}),\tau _Q^{1/3}(\mathrm{UD}).$$
(17)
In the KZ scenario, the analogous exponents are $`1/2`$ and $`2/3`$, respectively .

We carried out a set of numerical simulations using the equations of motion (4) to test the results in Eqs. (9), (11) and (17). Our coupling constants were $`e=0.3`$ and $`\lambda =0.18`$. Since $`\lambda >e^2`$, the transition is continuous, as in a Type II superconductor. We used periodic lattices of size $`120\times 120\times L_z`$, where $`L_z=5`$ or 20 (in units where the lattice spacing is one). We prepared a set of initial conditions according to the thermal distribution $`\mathrm{exp}(H/T)`$ at $`T=6`$ using a hybrid Monte Carlo algorithm and followed the time evolution using a leap-frog algorithm with time step $`\delta t=0.05`$, changing the mass parameter according to

$$m^2(t)=m_0^2\delta m^2\left(\frac{4}{3\pi }\mathrm{arctan}\frac{t}{\tau _Q}+\frac{1}{3}\right).$$
(18)
Here $`m_0^2=1.6`$ is the initial value at $`t=\tau _Q`$ when the quench begins and $`\delta m^2=3.2`$ was chosen in such a way that the transition takes place at $`t0`$. As in Eq. (13), the rate of change of $`m^2`$ is proportional to $`\tau _Q`$, but in this form, we reach an equilibrium state at late times, which makes comparison of different quench rates easier. The details of the simulations will be discussed in Ref. .

In the final state, the vortices have only short-range interactions and therefore they freeze quickly into their final configuration. After that, at $`t=\tau _Q+400`$, we located the vortices from the field configuration by measuring the gauge-invariant winding numbers of individual plaquettes  and connecting plaquettes with non-zero winding numbers into vortex lines. We then measured the total number of those vortex lines that wind around the short dimension of our lattice. The results are shown in Fig. 1 as a function of $`\tau _Q`$. The results from the thinner lattice $`L_z=5`$ have been divided by 2, because according to Eq. (9) the results from the two lattices should then be on top of each other. Each datapoint is an average of $`20`$ runs starting from different initial configurations drawn from the thermal ensemble.

In slow transitions, the data agree very well with the predicted power-law behaviour. At $`\tau _Q<4050`$, the $`L_z=20`$ data become independent of $`\tau _Q`$, which suggests that $`\widehat{\xi }<L_z`$, and part of the vortices have formed loops and do not contribute to the vortex count. We fitted the function

$$f(\tau _Q;c,\tau _c,\alpha )=\{\begin{array}{cc}c\tau _c^\alpha ,\hfill & \tau _Q<\tau _c\hfill \\ c\tau _Q^\alpha ,\hfill & \tau _Q>\tau _c\hfill \end{array}$$
(19)
into the data, and the results are given in Table I. Both cases agree with the overdamped prediction $`\alpha =0.25`$. Moreover, the ratio of the results from $`L_z=5`$ and $`L_z=20`$ measured at, say, $`\tau _Q=100`$, is $`1.8\pm 0.2`$, which is compatible with the value 2 predicted by Eq. (9).

Using our data, we can also perform a more quantitative check for Eq. (9) even without knowledge of the dynamics that determines $`\widehat{\xi }`$, if we assume that $`\widehat{\xi }=L_z`$ at the turning point in the $`L_z=20`$ data. By substituting this into Eq. (9), we find that the number of vortices formed at $`\tau _Q<\tau _c`$ in the $`L_z=20`$ case should be $`N19`$, which agrees within a factor of 2 with the numerical result.

We can also test Eq. (11) by measuring the net number of vortices inside a circle of radius $`r`$ centered at a vortex. The results for two different values of $`\tau _Q`$ with $`L_z=5`$ are shown in Fig. 2, together with the benchmark curve $`n_C=1\pi r^2A^1`$, which corresponds to a uniform random distribution of vortex-antivortex pairs and shows the effect of the finite system size. At short distances, the data points are significantly above this curve, which indicates a positive correlation between vortices, and at long distances, they follow the benchmark curve. Both of these results agree with Eq. (11) but differ from the KZ prediction (10).

Our results disagree with the simulations in Ref. , where the authors found an exponent $`\alpha `$ that was compatible with the global theory. We believe that the temperature used there, $`T=0.01`$, was so low that practically all of the vortices were formed by the KZ mechanism.

Since our mechanism can only increase the number of vortices formed in a transition from that predicted by the KZ mechanism, it cannot explain the failure in Ref.  to find any total net magnetic flux when a superconductor film was quenched into the superconducting phase. However, the experiment does not rule it out either, because the vortices formed by the KZ mechanism might avoid detection by being expelled from the film before generating observable magnetic flux. The extra magnetic flux predicted by our mechanism is fairly small, because it can only change the flux distribution at short distances. The minimal energy for a configuration with a given value $`\mathrm{\Phi }`$ of flux through the film is that of a magnetic dipole, $`E_{\mathrm{min}}\mu _0^1A^{1/2}\mathrm{\Phi }^2`$. Using the values $`T=90`$ K and $`A=1`$ cm2, we find that the predicted number of flux quanta is

$$N\frac{e}{\pi \mathrm{}}(\mu _0k_BT)^{1/2}A^{1/4}2,$$
(20)
which is below the resolution of the experiment. A similar estimate applies for a recent Josephson junction experiment , where $`N7`$ flux quanta were observed. In this case, the prediction of the KZ scenario is $`N4`$, and thus the experiment cannot decide between the two mechanisms. It seems that our scenario can only be confirmed by experiments in which not only the total flux but also the spatial distribution of the vortices can be measured.

To summarize, our numerical simulations confirm the results in Eqs. (9) and (11), which are independent of assumptions about the dispersion relation $`\omega (k)`$. Using the naive overdamped dispersion relation (15), we can also reproduce accurately the exponents $`\alpha `$ in Table I. This supports strongly the scenario presented in this letter.

AR was supported by PPARC and also partly by the University of Helsinki. Part of this work was conducted on the SGI Origin platform using COSMOS Consortium facilities, funded by HEFCE, PPARC and SGI. We acknowledge computing support from the Sussex High Performance Computing Initiative.


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# Quantum-Mechanical Carnot Engine

## I INTRODUCTION

A thermodynamic heat engine converts heat energy into mechanical work by means of a gas that expands and pushes a piston in a cylinder. A heat engine obtains its energy from a high-temperature heat reservoir. Some of the energy taken from this reservoir is converted to useful mechanical work. However, because a heat engine is not perfectly efficient some of the energy taken from the heat reservoir is not converted to mechanical energy, but rather is transferred to a low-temperature reservoir.

The efficiency of a heat engine is defined as follows : If an amount of heat energy $`Q_H`$ is taken from the high-temperature reservoir and an amount $`W`$ of mechanical work is obtained, then the efficiency $`\eta `$ of the heat engine is defined to be

$`\eta ={\displaystyle \frac{W}{Q_H}}.`$ (1)
The amount of heat deposited in the low-temperature reservoir is $`Q_C`$, which by conservation of energy is given by

$`Q_C=Q_HW.`$ (2)
It is easy to show that a heat engine running between a given pair of high-temperature and low-temperature reservoirs achieves maximum efficiency if it is reversible. Of course, in practice it is impossible to construct a heat engine that is perfectly reversible. However, Carnot, in the early 19th century, proposed an ideal mathematical model of a heat engine that is not only reversible but also cyclic . The Carnot engine consists of a cylinder of ideal gas that is alternately placed in thermal contact with the high-temperature and low-temperature heat reservoirs whose temperatures are $`T_H`$ and $`T_C`$, respectively. Carnot showed that the efficiency $`\eta `$ of such a reversible heat engine is

$`\eta =1{\displaystyle \frac{T_C}{T_H}}.`$ (3)
The Carnot cycle consists of four processes, each of which is reversible. First, the gas in the cylinder undergoes an isothermal expansion at temperature $`T_H`$ while it is in contact with the high-temperature reservoir. Second, the gas continues to expand adiabatically in thermal isolation until its temperature drops to $`T_C`$. Third, the gas is compressed isothermally in contact with the low-temperature reservoir. Fourth, the gas is compressed adiabatically until its temperature rises to $`T_H`$.

In this paper we construct an idealised reversible heat engine that consists of a single quantum-mechanical particle contained in a potential well. Rather than having an ideal gas in a cylinder, we allow the walls of the confining potential to play the role of the piston by moving in and out. We show that there exist the quantum equivalents of isothermal and adiabatic reversible thermodynamic processes. However, in place of the temperature variable in classical thermodynamics, we use the energy as given by the pure-state expectation value of the Hamiltonian. Not surprisingly, since this engine is a reversible engine, its efficiency is identical to the classical result in Eq. (3) with $`T`$ replaced by the expectation value of the Hamiltonian.

In our formulation, we do not use the concept of temperature. In a classical thermodynamic system, such as an ideal gas in a cylinder, the temperature is determined by the average velocity of the large number of gas molecules. The system we discuss here is a single quantum particle in a potential well. To interpret such a system we think of having an infinite number of copies of such particles, each in its own potential well. We replace the role of temperature, which is an average, by the expectation value of the Hamiltonian, that is, the ensemble average of the energies of the quantum particle. Thus, the quantum analogue of keeping our quantum ensemble in contact with a heat bath as the walls of the potential move is to maintain, by some unspecified physical means, the constancy of the expectation value of the Hamiltonian.

This paper is organised as follows: In Sec. II we describe various kinds of quantum processes that may be undergone by a particle confined to a potential well and we explain how to perform reversible quantum expansions and compressions. Next, in Sec. III we combine these processes to formulate a reversible cyclic quantum heat engine. We show that this quantum heat engine is the precise analogue of a classical heat engine running on a monatomic ideal gas. Finally, in Sec. IV we make some general remarks concerning quantum heat engines and discuss some differences between classical and quantum heat engines.

## II ADIABATIC, FREE, AND ISOTHERMAL QUANTUM PROCESSES

Let us consider a particle of mass $`m`$ confined to a one-dimensional infinite square well of width $`L`$. The time-independent Schrödinger equation for this system is

$`{\displaystyle \frac{\mathrm{}^2}{2m}}\psi ^{\prime \prime }(x)E\psi (x)=0,`$ (4)
where $`\psi (x)`$ is required to satisfy the boundary conditions $`\psi (0)=0`$ and $`\psi (L)=0`$. A general solution to this equation can be expressed as a linear combination of eigenfunctions $`\varphi _n(x)`$,

$`\psi (x)={\displaystyle \underset{n=1}{\overset{\mathrm{}}{}}}a_n\varphi _n(x),`$ (5)
where the coefficients $`a_n`$ satisfy the normalisation condition

$`{\displaystyle \underset{n=1}{\overset{\mathrm{}}{}}}|a_n|^2=1.`$ (6)
The normalised eigenstates $`\varphi _n(x)`$ of this system are

$`\varphi _n(x)=\sqrt{{\displaystyle \frac{2}{L}}}\mathrm{sin}\left({\displaystyle \frac{n\pi }{L}}x\right)(n=1,2,3,\mathrm{})`$ (7)
and the corresponding eigenvalues $`E_n`$ are

$`E_n={\displaystyle \frac{\pi ^2\mathrm{}^2n^2}{2mL^2}}(n=1,2,3,\mathrm{}).`$ (8)
Let us now suppose that one of the infinite walls of the potential well, say the wall at $`x=L`$, can move like the piston in a one-dimensional cylinder for a classical thermodynamic system. If this wall is allowed to move an infinitesimal amount $`dL`$, then the wave function $`\psi (x)`$, eigenstates $`\varphi _n(x)`$, and energy levels all vary infinitesimally as functions of $`L`$. As a consequence, the expectation value of the Hamiltonian $`E(L)=\psi |H|\psi `$ also changes infinitesimally. It is natural to define the force on the wall of the potential well as the negative derivative of the energy. Hence, the force $`F`$ exerted on the wall of the well is given by $`F=\frac{dE(L)}{dL}`$.

Based on this force, we can now define several kinds of processes which are the quantum analogues of classical thermodynamic processes.

### A Adiabatic Process

Classically, an adiabatic process is one in which the system is thermally isolated. Thus, for a gas in a cylinder heat cannot flow into or out of the gas. In this process the piston moves but the system remains in equilibrium at all times. As the piston moves, the gas in the cylinder does work. Thus, some of the internal energy of the gas is converted into mechanical energy. Let us suppose that the gas in the cylinder is a monatomic one-dimensional ideal gas. The equation of state of this gas is $`PV=NkT`$ and the internal energy $`U`$ of the gas is $`U=\frac{1}{2}NkT`$. The mechanical work $`dW`$ done by an infinitesimal expansion $`dV`$ of the gas is given by $`dW=PdV`$. By definition, in an adiabatic expansion $`dU+dW=0`$. Solving this differential equation gives the standard result that characterises an adiabatic process:

$`PV^3=C,`$ (9)
where $`C`$ is a constant.

We assume that the initial quantum state $`\psi (x)`$ of a particle in a square well of width $`L`$ is a linear combination of eigenstates as in Eq. (5). In an adiabatic process, the size of the potential well changes as the wall moves. Since the system remains in equilibrium at all times, the absolute values of the expansion coefficients $`|a_n|`$ must remain constant . That is, we do not expect any transitions between states to occur during an adiabatic process. However, it is clear from Eqs. (7) and (8) that as $`L`$ changes, the eigenstates $`\varphi _n(x)`$ and corresponding energy eigenvalues $`E_n`$ all vary smoothly as functions of $`L`$.

Each energy eigenvalue decreases as the piston moves out (as $`L`$ increases), so the expectation value of the Hamiltonian

$`E(L)={\displaystyle \underset{n=1}{\overset{\mathrm{}}{}}}|a_n|^2E_n,`$ (10)
where $`E_n`$ is given in (8), also decreases as a function of $`L`$. The energy that is lost equals the mechanical work done by the force $`F`$, which is given by

$`F(L)={\displaystyle \underset{n=1}{\overset{\mathrm{}}{}}}|a_n|^2{\displaystyle \frac{\pi ^2\mathrm{}^2n^2}{mL^3}}.`$ (11)
Note that during an adiabatic process, the phase of the wave function of the particle changes, even though the particle remaines fixed in a given eigenstate. This, however, does not affect the results in this paper, because we are only interested in expectation values which are independent of phases.

### B Free Expansion

Classically, a free expansion is one in which the piston suddenly moves outward. The gas in the cylinder instantly departs from equilibrium and expands to fill the new volume. During this process the system remains isolated from any heat source, so heat energy cannot flow into or out of the gas in the cylinder. Since the piston is not pushed outward by the gas, the system does no work. Thus, the internal energy in the gas remains constant during this process. The temperature of an ideal gas is proportional to the internal energy of the gas, and thus the equation that characterises a free expansion process is

$`T=C,`$ (12)
where $`C`$ is a constant. Also, after the expansion of the gas when equilibrium is restored, the final pressure has decreased relative to the initial pressure in such a way that $`P_{\mathrm{final}}V_{\mathrm{final}}=P_{\mathrm{initial}}V_{\mathrm{initial}}`$.

Quantum mechanically, in a free expansion the initial state $`\psi (x)`$ of the system of volume $`L`$ becomes a final state for which the expectation value of the Hamiltonian is the same as its initial expectation value. This is the quantum analogue of the requirement that the internal energy remain the same during a free expansion because the system does no mechanical work.

At the new value of $`L`$, say $`\alpha L`$, where $`\alpha >1`$, we have a new set of eigenfunctions $`\chi _n(x)`$ of the form

$`\chi _n(x)=\sqrt{{\displaystyle \frac{2}{\alpha L}}}\mathrm{sin}\left({\displaystyle \frac{n\pi }{\alpha L}}x\right)(n=1,2,3,\mathrm{}).`$ (13)
After the expansion, each of the initial eigenstates $`\varphi _n`$ becomes a linear combination of the eigenstates $`\chi _m(x)`$ associated with the well of width $`\alpha L`$:

$`\varphi _n={\displaystyle \underset{m=1}{\overset{\mathrm{}}{}}}b_{m,n}\chi _m(x),`$ (14)
where $`b_{m,n}`$ is the overlap integral

$`b_{m,n}`$ $`=`$ $`{\displaystyle _0^L}𝑑x\varphi _n(x)\chi _m(x)`$ (15)
$`=`$ $`{\displaystyle \frac{2n\alpha ^{3/2}(1)^n}{\pi (m^2\alpha ^2n^2)}}\mathrm{sin}\left({\displaystyle \frac{m\pi }{\alpha }}\right).`$ (16)
Using this formula we can verify that the expectation values of the Hamiltonian in the initial state and in the final state are indeed the same. Suppose that the initial state is in the $`n`$-th eigenstate. Then, we require

$$\underset{m=1}{\overset{\mathrm{}}{}}b_{m,n}^2E_m(\alpha L)=E_n(L)$$

to hold for an arbitrary integer $`n`$ and arbitrary $`\alpha >1`$. Using Eq. (16) for $`b_{m,n}`$, this can be written as

$`{\displaystyle \underset{m=1}{\overset{\mathrm{}}{}}}{\displaystyle \frac{4\alpha m^2}{\pi ^2(m^2\alpha ^2n^2)^2}}\mathrm{sin}^2\left({\displaystyle \frac{m\pi }{\alpha }}\right)=1.`$ (17)
To verify this identity, we note that it can be rewritten more simply as

$$\left[\frac{\alpha }{\pi ^2}\left(n\frac{}{n}+2\right)\underset{m=1}{\overset{\mathrm{}}{}}\frac{1}{m^2\alpha ^2n^2}\left(1\mathrm{cos}\frac{2\pi m}{\alpha }\right)\right]|_{n=\mathrm{positive}\mathrm{integer}}=1.$$

Then, to establish this equation we use the general formula

$$\underset{m=1}{\overset{\mathrm{}}{}}\frac{\mathrm{cos}(mx)}{m^2u^2}=\frac{1}{2u^2}\frac{\pi \mathrm{cos}\{[(2k+1)\pi x]u\}}{2u\mathrm{sin}(\pi u)},$$

where $`k`$ is the largest integer such that $`2\pi kx`$. Next, we put $`x=2\pi /\alpha `$ and $`u=\alpha n`$ and take $`k=0`$ because we have assumed that $`\alpha >1`$. It is now easy to show that Eq. (17) is satisfied.

Note that in the textbook by Schiff  it is stated that when a quantum system undergoes a sudden expansion, the associated energy generally changes. The point that is not stated therein, however, is that the expectation value of the Hamiltonian is conserved in such a process, as we have illustrated above.

### C Isothermal Process

Classically, an isothermal process is one in which as the piston moves, the system remains in equilibrium at all times. During this process the system is in contact with a heat source so that the temperature $`T`$ of the gas in the cylinder remains fixed. As the piston moves, the system does work. However, since the temperature of the gas remains constant, the internal energy of the gas also remains constant. Thus, if the equation of state of the gas is $`PV=NkT`$, then the equation that characterises an isothermal process is

$`PV=C,`$ (18)
where $`C`$ is a constant.

Quantum mechanically, we characterise an isothermal expansion as follows. We assume that the initial state $`\psi (x)`$ of the system of volume $`L`$ is a linear combination of eigenstates as in Eq. (5). In an isothermal process, the size of the potential well changes as the wall moves. However, the expectation value of the Hamiltonian remains constant as the size of the well changes. This expectation value is an ensemble average taken over the multiple copies of the system. Technically speaking, we regard this ensemble as a mixed state; we are not concerned with the phases of the states making up the ensemble. (In principle, constancy of the expectation value of the Hamiltonian may be achieved by pumping energy into the system, possibly by using lasers.) Thus, the expansion coefficients $`a_n`$ must change in such a way as to keep

$`E(L)={\displaystyle \underset{n=1}{\overset{\mathrm{}}{}}}|a_n|^2E_n,`$ (19)
fixed as $`L`$ increases.

The instantaneous force on the piston as a function of $`L`$ is given by Eq. (11). However, unlike the adiabatic case, the coefficients $`|a_n|^2`$ in (11) are now no longer constants, but rather vary as functions of $`L`$ subject to the constraint that

$`{\displaystyle \underset{n=1}{\overset{\mathrm{}}{}}}|a_n|^2=1.`$ (20)
## III QUANTUM CARNOT CYCLE

Using the quantum adiabatic process and the quantum isothermal process described in Sec. II we can now construct a cyclic heat engine. Note that we cannot use a quantum free expansion because this process is not reversible. We consider first a particularly simple case in which only two of the eigenstates of the potential well contribute to the wave function in the well. Then, we consider the general case in which any number of states participate.

### A Two-State Quantum Heat Engine

We consider the following cyclic process. We start with a ground-state wave function in a well of width $`L_1`$. At this point the force on the wall is

$$F=\frac{\pi ^2\mathrm{}^2}{mL_1^3}$$

and the expectation value of the Hamiltonian is

$`E_H={\displaystyle \frac{\pi ^2\mathrm{}^2}{2mL_1^2}},`$ (21)
where the subscript $`H`$ is in analogy with the $`T_H`$ in Eq. (3).

Step I: We allow the piston to expand isothermally. As we do so, we excite the second energy level of the system keeping the expectation value of the Hamiltonian constant. Thus, during this isothermal expansion, the state of the system is a linear combination of the lowest two energy eigenstates:

$`\psi (x)=a_1(L)\sqrt{{\displaystyle \frac{2}{L}}}\mathrm{sin}\left({\displaystyle \frac{\pi }{L}}x\right)+a_2(L)\sqrt{{\displaystyle \frac{2}{L}}}\mathrm{sin}\left({\displaystyle \frac{2\pi }{L}}x\right),`$ (22)
where, from Eq. (20), we have $`|a_1|^2+|a_2|^2=1`$. The expectation value of the Hamiltonian in this state as a function of $`L`$ is

$$\frac{\pi ^2\mathrm{}^2}{2mL^2}(43|a_1|^2),$$

where we have used the condition $`|a_1|^2+|a_2|^2=1`$ to eliminate $`|a_2|^2`$. Setting the expectation value of the Hamiltonian equal to $`E_H`$ gives

$$L^2=L_1^2(43|a_1|^2).$$

Thus, the maximum possible value of $`L`$ in this isothermal expansion is $`L_2=2L_1`$, and this is achieved when $`a_1=0`$. Note that at $`L=L_2`$ the system is purely in the second energy eigenstate. Along this isothermal expansion the force as a function of $`L`$ is

$`F_1(L)=|a_1|^2{\displaystyle \frac{\pi ^2\mathrm{}^2}{mL^3}}+(1|a_1|^2){\displaystyle \frac{4\pi ^2\mathrm{}^2}{mL^3}}={\displaystyle \frac{\pi ^2\mathrm{}^2}{mL_1^2L}}.`$ (23)
Observe that the product $`LF_1(L)`$ is a constant. This is the exact quantum analogue of the classical equation of state in Eq. (18). In general, for a one-dimensional quantum system undergoing an isothermal process, we have

$`LF(L)=C,`$ (24)
where $`C`$ is a constant.

Step II: Next, we allow the system to expand adiabatically from $`L=L_2`$ until $`L=L_3`$. During this expansion the system remains in the second state and the expectation value of the Hamiltonian is

$`E_C={\displaystyle \frac{2\pi ^2\mathrm{}^2}{mL^2}}.`$ (25)
The force as a function of $`L`$ can be taken from Eq. (11):

$`F_2(L)={\displaystyle \frac{4\pi ^2\mathrm{}^2}{mL^3}}.`$ (26)
The product $`L^3F_2(L)`$ is a constant. This is the quantum analogue of the classical equation of state in Eq. (9). In general, for a one-dimensional quantum system undergoing an adiabatic process, we have

$`L^3F(L)=C,`$ (27)
where $`C`$ is a constant.

Step III: Third, we compress the system isothermally from $`L=L_3`$ until $`L=L_4`$. During this compression we extract energy so that the expectation value of the Hamiltonian remains constant. At the beginning of the compression the system is in its second excited state. We choose to compress the system until it is back in the ground state. At this point $`L_4=\frac{1}{2}L_3`$. During this compression the expectation value of the Hamiltonian is kept constant at the value

$$\frac{2\pi ^2\mathrm{}^2}{mL_3^2}.$$

The applied force as a function of $`L`$ is

$`F_3(L)={\displaystyle \frac{4\pi ^2\mathrm{}^2}{mL_3^2L}}.`$ (28)
Step IV: Finally, we continue to compress the system adiabatically from $`L=L_4`$ until we return to the starting point $`L=L_1`$. During this compression the system remains in the ground state and the expectation value of the Hamiltonian is

$$\frac{\pi ^2\mathrm{}^2}{2mL^2}.$$

The force applied to the wall of the potential well is given by

$`F_4(L)={\displaystyle \frac{\pi ^2\mathrm{}^2}{mL^3}}.`$ (29)
The four-step cyclic quantum process that we have just described is illustrated in fig. 1. The Carnot cycle is drawn in the $`(F,L)`$-plane, which is the one-dimensional version of the $`(P,V)`$-plane. The area of the closed loop represents the mechanical work $`W`$ done in a single cycle of the quantum heat engine. To calculate $`W`$ we evaluate the following integrals:

$`W`$ $`=`$ $`{\displaystyle _{L_1}^{2L_1}}𝑑LF_1(L)+{\displaystyle _{2L_1}^{L_3}}𝑑LF_2(L)+{\displaystyle _{L_3}^{L_3/2}}𝑑LF_3(L)+{\displaystyle _{L_3/2}^{L_1}}𝑑LF_4(L)`$ (30)
$`=`$ $`{\displaystyle \frac{\pi ^2\mathrm{}^2}{m}}\left({\displaystyle \frac{1}{L_1^2}}{\displaystyle \frac{4}{L_3^2}}\right)\mathrm{ln}2.`$ (31)
To determine the efficiency of this two-state heat engine we need to calculate the energy absorbed by the potential well during the isothermal expansion. This quantity of energy $`Q_H`$ is given by

$`Q_H`$ $`=`$ $`{\displaystyle _{L_1}^{2L_1}}𝑑LF_1(L)`$ (32)
$`=`$ $`{\displaystyle \frac{\pi ^2\mathrm{}^2}{L_1^2m}}\mathrm{ln}2.`$ (33)
Therefore, the efficiency $`\eta `$ of our two-state quantum heat engine, as given in the general formula (1), is

$`\eta =14\left({\displaystyle \frac{L_1}{L_3}}\right)^2.`$ (34)
Using Eqs. (21) and (25), we can rewrite this formula as

$`\eta =1\left({\displaystyle \frac{E_C}{E_H}}\right).`$ (35)
The energy in this formula plays the role of temperature in Eq. (3), and thus (35) is the analogue of the classical thermodynamical result of Carnot.

### B Multiple-State Quantum Heat Engine

It is straightforward to generalise the two-state quantum Carnot engine to $`n`$ states. The only change that occurs is that the maximum length of the isothermal expansion increases. Specifically, we find that for $`n`$ states, if the initial width of the well is $`L_1`$, then the maximum value of $`L_2`$ is bounded above by $`nL_1`$.

We note that the entropy $`S`$ of the quantum system can be defined as

$`S={\displaystyle \underset{i=1}{\overset{\mathrm{}}{}}}|a_i|^2\mathrm{ln}|a_i|^2,`$ (36)
when we drop the constraint to limit the allowable number of states. In this case, the entropy increases during an isothermal expansion, while $`S`$ decreases for an isothermal compression. On the other hand, for an adiabatic process, the entropy remains fixed because the absolute values $`|a_i|`$ of the expansion coefficients do not change.

## IV DISCUSSION

We have shown that the efficiency of a quantum Carnot cycle is the same as that of a classical Carnot cycle, with the identification of the expectation value of the Hamiltonian as the temperature of the system. However, there is a distinct advantage of a quantum Carnot cycle over a classical Carnot cycle. The heat processes of a classical Carnot cycle must be reversible and therefore the ideal gas in the cylinder must be in equilibrium at all times. If the piston moves with finite speed then the gas is immediately out of equilibrium and the process is no longer reversible. Therefore, it takes an infinitely long time for a classical Carnot engine to complete one cycle.

By contrast, for a quantum Carnot engine, any given cycle lasting a finite time $`t>0`$ has a calculable probability of being reversible. For a quantum cycle that lasts an infinite amount of time, during the adiabatic part of the cycle, a particle in a given energy eigenstate remains in that eigenstate. This is true because of the quantum adiabatic theorem . If the adiabatic portion of the cycle lasts a long but finite amount of time, then there is a small but nonzero probability amplitude that the particle may end up in a different energy eigenstate. Thus, there is a large probability that Carnot cycle is reversible.

To understand the calculation that must be performed, consider step II (the adiabatic quantum expansion) of a two-state Carnot engine as described in Sec. III. For this process, there is a finite probability that there will be no transitions between states during this process. (The specific calculation of this probability is described in Ref.  and is not of particular interest here.) This probability becomes smaller as the speed of the engine increases, but for a finite-speed quantum Carnot engine, we can make the speed sufficiently slow that this probability becomes negligibly different from unity. Thus, quantum mechanics makes a maximally efficient heat engine an actual physical possibility. Furthermore, because a quantum Carnot engine is reversible, if it follows the cycle in Fig. 1 in reverse, it functions as a quantum refrigerator. While a classical refrigerator is inherently inefficient, an efficient quantum refrigerator might actually be feasible.

Finally, we must address the question of whether a quantum Carnot cycle is truly cyclic. In the calculations we have done concerning energy, work, force, and efficiency, only the absolute values $`|a_n|`$ of the expansion coefficients in Eq. (5) appear. In the quantum Carnot cycle pictured in Fig. 1 the values of $`|a_n|`$ are indeed cyclic. However, over the course of a cycle the relative phases of these coefficients can change; each coefficient may accrue a geometric phase contribution. We do not know whether the relative phases have physically observable consequences with regard to the functioning of a quantum heat engine.

## ACKNOWLEDGEMENTS

CMB thanks the Theoretical Physics Group at Imperial College, London, for its hospitality. DCB thanks the Royal Society for financial support. DCB and BKM thank the Physics Department at Washington University for its hospitality. This work was supported in part by the U.S. Department of Energy.


text:
# Magnetoresistance of RuO2-based resistance thermometers below 0.3 K

## I Introduction

As promising low-temperature thermometers, RuO2-based thick-film chip resistors have been introduced (for example ). The advantages of such resistors are reproducibility and reasonably small magnetoresistance. In order to implement the accuracy of the thermometry in magnetic fields, a lot of works has been devoted to the magnetoresistance measurements of RuO2-based resistors . Unfortunately, the magnetoresistance seems to be dependent on the detail of the manufacturing process. In the case of commercial resisters, results vary even in the sign of the magnetoresistance depending upon the manufacturing company as summarized in \[REFERENCES, Table 1\].

Recently RuO2-based resistors produced by Scientific Instruments Inc. (SI) are used in many laboratories. However, there is no substantial publication on their magnetoresistance to the best of our knowledge. This is the motivation for our examining SI’s resistors in this work. We focus on the temperature range of $`T<0.3`$ K, where thermometry based on a physical quantity that is nominally independent of the magnetic fields is extremely troublesome, and hence, information on the magnetoresistance of resistance thermometers is extremely valuable. Note that the vapor pressure of 4He or 3He is no longer appropriate in this temperature range for the purpose. We have determined the magnetoresistance at temperatures down to 0.05 K in fields up to 8 T.

In addition to the magnetoresistance, we investigate the applicability of the resistors below 0.05 K. Concerning SI’s resistors, the calibration is commercially available down to 0.05 K, while at present 3He-4He dilution refrigerators with base temperatures of $`0.020.03`$ K are installed in many laboratories. Hence it should be a matter of great interest how one can describe the temperature dependence of the resistance, or how well the calibration table is extrapolated to lower temperatures.

## II Experiment

We measured the resistance of two RuO2-based thick-film chip resistors (SI model RO-600A, S/N 1848 and 1849) at temperatures $`T<0.3`$ K using a 3He-4He dilution refrigerator. Magnetic fields up to $`B=8`$ T were applied by means of a superconducting solenoid. The resistors are “exposed” (not canned) chips. One of them \[Resister A (S/N 1848)\] was placed so that the direction of the magnetic field was parallel to the film. For the other \[Resistor B (S/N 1849)\], the direction of the magnetic field was perpendicular to the film, and hence, perpendicular to the current flow as well. The temperature was determined by a 3He-melting-curve thermometer (MCT) . The MCT was placed in a region where the magnetic field was always nominally zero, i.e., magnetic fields applied for the magnetoresistance measurements were compensated in the region. Moreover, the 3He melting curve is known to have a sufficiently small magnetic-field dependence in the temperature range of this work . Hence, the temperature determined by the MCT is not affected by the magnetic-field applied for the magnetoresistance measurements at all.

Both the resistors and the MCT were thermally connected to the mixing chamber of the refrigerator with thick cold fingers made of pure copper or pure silver. As for the resistors, the signal leads, which also act as a heat sink, were glued to one of the cold fingers with GE7031 varnish. For the resistance measurements we employed ac methods at $`f25`$ Hz. The output voltage of the sample was detected by a voltage amplifier (DL Instruments 1201) and/or a lock-in amplifier (EG&G Princeton Applied Research 124A or Standford Research System SR830DSP) at $`T0.09`$ K. At $`T0.09`$ K, we used a resistance bridge (RV-Elekroniikka AVS-45). We have confirmed that the resistance obtained by the two methods agree with each other at $`T=0.09`$ K.

## III Results and discussion

### A Magnetoresistance

The relative change of resistance $`\mathrm{\Delta }R/R`$ and of the corresponding apparent temperature $`\mathrm{\Delta }T/T`$, i.e., temperature evaluated based on the $`RT`$ calibration table for $`B=0`$, are shown in Figures 1 and 2, respectively, as functions of applied magnetic field for Resistors A and B. The two resistors are nominally identical (Note that their serial numbers are 1848 and 1849.) and the resistance at $`B=0`$ agrees within 1% at all the temperatures of the magnetoresistance measurements. Hence, the orientation dependence of the magnetoresistance can be probed by comparing the results of the two resistors. One sees in Figures 1 and 2 that the orientation dependence is much smaller than the magnitude of the magnetoresistance. This characteristic is preferable from a practical point of view because the users do not have to be worried about the orientation. In usual case where the canned chip is used, one cannot even know the orientation of the film.

Now we shall look at the sign and the magnitude of the magnetoresistance. Negative magnetoresistance appears at low-field regime at $`T<0.2`$ K, which is consistent with the information by SI  referring to the existence of an initial small negative magnetoresistance at temperatures below 0.25 K at low fields (less than about 1.5 T). The magnitude of the negative magnetoresistance, which is not described in Ref. REFERENCES, grows rapidly as the temperature is lowered, and at $`T=0.05`$ K for example, $`\mathrm{\Delta }R(B)/R(0)`$ at $`B0.5`$ T is $`2\%`$, which is no longer “small”. In Table I is given $`\mathrm{\Delta }R(B)/R(0)`$ at $`B=0.5`$ T at several temperatures. When the RuO2-based resistors are used as thermometers, the relatively strong temperature dependence of the magnetoresistance reduce the accuracy of the temperature measurements, and hence, an appropriate care should be taken with the negative magnetoresistance. The magnetic-field dependence at higher fields, on the other hand, is simple. In Table II, we summarize the magnetoresistance ratio of Resistors A and B determined by the experiment at high fields. The values given in the specifications  are also shown in the table. We find the magnetoresistance at high fields are described well by the values in the specifications.

As an empirical expression for

$$r[R(B)R(0)]/R(0)$$
(1)
of the SI resistors at $`0.05\mathrm{K}T<0.3\mathrm{K}`$, we propose

$`r_{ap}(B,T)`$ $``$ $`0.838T^{0.641}B^{1/2}\left[1+\left({\displaystyle \frac{B}{\mathrm{\hspace{0.17em}2.83}}}\right)^{3/2}\right]^1`$ (2)
$``$ $`220T^{2.29}B^{1/2},`$ (3)
where $`B`$ and $`T`$ are in units of T and mK, respectively. The underlying idea is as follows. Goodrich et al. measured the magnetoresistance up to 18 T or 32 T and reported $`B^{1/2}`$ dependence at $`B>2.53`$ T . In sufficiently low magnetic fields, on the other hand, magnetoresistance should show $`B^2`$ dependence irrespective of its origin so long as the symmetric relation $`r(B)=r(B)`$ holds. Based on these points, we introduce

$$r_1(B)A_1B^{1/2}\left[1+\left(\frac{B}{B_1^{}}\right)^{3/2}\right]^1,$$
(4)
where $`A_1>0`$ is a coefficient and $`B_1^{}`$ is the magnetic field characterizing the crossover of the field dependence. Note that $`r_1(A_1B_1^{3/2})B^2`$ for $`0<B/B_1^{}1`$ and $`r_1A_1B^{1/2}`$ for $`B/B_1^{}1`$. We fit $`r=r_1`$ to the data in Figure 1 at $`T=0.20`$ K and 0.24 K, where only positive magnetoresistance is seen within the resolution of our measurements. The results for Resistor A is shown in the same figure. In order to express the negative magnetoresistance which is clearly seen at lower temperatures, we add

$$r_2(B)A_2B^{1/2}\left[1+\left(\frac{B}{B_2^{}}\right)^{3/2}\right]^1,$$
(5)
where $`0<A_2<A_1`$ and $`0<B_2^{}<B_1^{}`$. In our resisters $`B_2^{}0.1`$ T is found, and hence

$$r_2r_2^{}A_2B^{1/2}$$
(6)
is a good approximation at $`B0.1`$ T. The curves in Figure 1 for Resistor A at $`T0.16`$ K are the fits of $`r=r_1+r_2^{}`$. The fits yield the values shown in Figure 3. The temperature dependences of $`A_1`$ and $`A_2`$ are described by the power law. This is the background of Equation (3). We have neglected the temperature variation of $`B_1^{}`$ and used the average value 2.83 T. The deviation from $`r_{ap}`$ is shown in Figure 4. The data from Ref. REFERENCES are also plotted. All the data points at $`B8`$ T are reproduced by Equation (3) within the error of 0.015.

### B Temperature dependence in zero magnetic field

In Figure 5 the resistance in zero magnetic field is plotted as a function of $`T^{1/4}`$ in a semi-log scale. We find the temperature variation of the resistance for Resistor B at the lowest temperature range is described by

$$R(T)\mathrm{exp}[(T_0/T)^p].$$
(7)
with $`p=1/4`$. The temperature dependence of the resistance of RuO2-based resistors at low temperatures has been analyzed in terms of variable-range hopping (VRH) conduction . In some works , the exponent $`p`$ was treated as a fitting parameter and various values ($`0.14p<0.71`$) were reported. According to the theory of VRH , $`p`$ is determined by the dimensionality $`d`$ and the shape of the density of states around the Fermi level. For $`d=3`$ and the single-particle density of states $`g(E)`$ expressed by

$$g(E)|EE_F|^n,$$
(8)
where $`E_F`$ is the Fermi energy, the exponent $`p`$ is given by

$$p=\frac{n+1}{n+4}.$$
(9)
For thick-film chip resistors $`d=3`$ is reasonable, and the very small orientation dependence of the magnetoresistance that we saw in the preceding subsection is consistent with this idea. The present result, $`p=1/4`$, supports the constant density of states, $`n=0`$, around the Fermi level rather than the Coulomb pseudo gap, $`n=2`$. Good fits with $`p=1/4`$ have also been reported for the resistors manufactured both by ALPS  and by Dale (RCWP575 , RC550 ).

### C Applicability below 0.05 K

At very low temperatures, resistors are easily overheated, i.e., the measured temperature can be considerably higher than the real temperature. An obvious source of the overheating is the Joule heat $`P=RI^2`$ by the bias current $`I`$ for the resistance measurements. Besides $`P`$, however, there can be other sources of overheating, such as the energy dissipation due to the high-frequency noise, due to the induced current by a ground loop, due to the thermoelectric power, and so on. Heat conduction through the electrical leads can be other source of heat input in case of improper thermal anchoring. Because of these, it is not an easy task to ensure the absence of overheating in experiments. Fortunately, in the present case, we can determine whether overheating is present or not, because the temperature dependence of the resistance given by Equation (7) with $`p=1/4`$ is reasonably expected to hold even at temperatures lower than 0.05 K.

In order to estimate how small the heat flow into the resistors should be, we measured the resistance at various bias currents in zero magnetic field. In Figure 6 we show $`P`$ vs. the temperature of the resistor $`T_r`$ determined from its resistance. During the measurements, the temperature of the mixing chamber $`T_m`$ was always lower than 6 mK. All the data points align on straight lines, i.e.,

$$\dot{Q}AT_r^q$$
(10)
holds, where $`\dot{Q}`$ is the heat input to the resistor, which must be dominated by $`P`$ when $`T_rT_m`$ as in Figure 6, and $`A`$ is a coefficient. The dashed lines in Figure 6 represent fits of Equation (10). We obtain $`q=3.5\pm 0.1`$ and $`\mathrm{log}_{10}A=5.9\pm 0.02`$ for Resistor A, and $`q=3.4\pm 0.1`$ and $`\mathrm{log}_{10}A=6.0\pm 0.03`$ for Resistor B, where $`A`$ is in units of W/Kq.

Although the lowest temperature in Figure 6, $`T_r=49`$ mK, is much higher than $`T_m`$, we expect that the dependence of Equation (10) holds even for much smaller heat input. In this case, we should modify the equation as

$$\dot{Q}=A(T_r^qT_m^q)$$
(11)
because $`T_r`$ should be equal to $`T_m`$ when $`\dot{Q}=0`$. We should note that this relationship is expected when there is a distinct bottleneck in the path of heat flow from electron system in the sensor to the refrigerator. Possible sources of such bottleneck are poor electron-phonon coupling in the RuO2, the Kapitza resistance, and the thermal resistance of electrically insulating material. Unfortunately, we cannot identify which is the case at present. If Equation (11) holds for arbitrary $`T_m`$ and $`T_r`$, it means that the thermal impedance

$$Z=\underset{\dot{Q}0}{lim}\frac{\mathrm{\Delta }T}{\dot{Q}}$$
(12)
between the electron system and the refrigerator is proportional to $`T^{q+1}`$, where $`\mathrm{\Delta }TT_rT_m`$. Such power-law dependence of $`Z`$ on $`T`$ has been reported for RuO2-based resistors .

Using an approximation of Equation (11) in the limit of $`\mathrm{\Delta }TT_m`$,

$$\dot{Q}Aq(\mathrm{\Delta }T/T_r)T_r^q,$$
(13)
we can evaluate the maximum value allowed for $`\dot{Q}`$, which is simultaneously the upper bound for $`P`$, for a given accuracy in temperature determination, $`\mathrm{\Delta }T/T_r`$. For example, in order to achieve $`\mathrm{\Delta }T/T_r<0.01`$, $`P<0.2`$ pW is required at 30 mK and $`P<5`$ fW at 10 mK. Keeping $`P`$ sufficiently low, we measured the resistance down to 6 mK as shown in Figure 7. For $`T>15`$ mK the resistance is described well by Equation (7) with $`p=1/4`$, and hence the resistors are applicable. The temperature dependence of resistance levels off below 15 mK in spite of small excitation current. This leveling-off is explained if we assume the excess heat input to the resistor of about 0.1 pW.

## IV Conclusion

We have determined the magnetoresistance of RuO2-based resistors produced by Scientific Instruments Inc. between 0.05 K and 0.3 K in magnetic fields up to 8 T. Negative magnetoresistance is observed around 0.5 T, and its magnitude grows rapidly as the temperature is lowered. Positive magnetoresistance at high magnetic fields has smaller temperature dependence, and its magnitude is consistent with the information provided by the company. We have also investigated the characteristics of the resistors below 50 mK in zero magnetic field. The resistors are applicable down to at least 15 mK.

## Acknowledgements

The measurements were carried out at the Cryogenic Center, University of Tsukuba, Japan. M. W. would like to thank Japan Society for the Promotion of Science (JSPS) for financial support.


text:
# Sources of quantum waves

## I Introduction

The time dependent Schrödinger equation is commonly solved as an “initial value problem”. In one dimension this means that the wave function $`\psi (x,t)`$ is fixed for all $`x`$ at a reference time, usually $`t=0`$. However, it is also possible to use different boundary conditions by fixing $`\psi (x,t)`$ at a space point, say $`x=0`$, at all times. This “source” approach has been followed to study the arrival time in quantum mechanics , or characteristic propagation velocities and times (“tunneling times”) in evanescent conditions . In all these applications the wave function is assumed to vanish for $`x0`$ and $`t<0`$,

$$\psi _s(x,t)=0,x0,t<0,$$
(1)
the potential is zero or constant for $`x0`$ and $`t>0`$, and the solution of the Schrödinger equation is sought for the positive half-line and positive times, $`\psi _s(x0,t>0)`$. We shall also limit the present discussion to these premises, and use the subscript $`s`$ to denote the solutions that obey Eq. (1), computed for the space-time domain $`D_+\{x0;t>0\}`$. They have been invariably written, up to constant factors and notational changes, as

$$\psi _s(x,t)=\frac{1}{h^{1/2}}_{\mathrm{}}^{\mathrm{}}𝑑Ee^{ixp_+/\mathrm{}iEt/\mathrm{}}\chi _s(E),$$
(2)
where

$$\chi _s(E)=\frac{1}{h^{1/2}}_{\mathrm{}}^{\mathrm{}}𝑑t\psi _s(x=0,t)e^{iEt/\mathrm{}}$$
(3)
is the energy Fourier transform of the given “source signal” $`\psi _s(x=0,t)`$ and $`p_+=(2mE)^{1/2}`$, with the branch cut taken along the negative imaginary axis of $`E`$. Because of Eq. (1), $`\chi _s(E)`$ is an analytical function of $`E`$ for $`\mathrm{Im}E>0`$; however, this does not guarantee the absence of singularities of $`\chi _s(E)`$ for real $`E`$, additional to the branch point. In fact, the integral over $`E`$ is to be understood as going above the real axis; alternatively, $`EE+i0`$ is to be substituted in the expressions above.

It is easy to check by substitution that Eq. (2) satisfies the Schrödinger equation. Actually Allcock derived Eq. (2) as the most general form compatible with Eq. (1) . However he did not analyze its connection with initial value problems, or the meaning of the negative energies, so its physical interpretation has remained unclear. What are the negative energy components? How should such a wave be normalized? In time instead of position? Indeed, should it be normalized? Is the source to be interpreted as a multi-particle source? Except for the detailed analysis by Allcock, most authors have used the source boundary conditions without discussion, or as a simplifying approach whose actual physical content was questionable, as reflected, for example, in Moretti’s words : “The model is surely more suited in the electromagnetic case; for a quantum particle, it seems more satisfactory a localization in a given region, at a given time, rather than a “creation” during a given time interval, at a fixed position. \[….\] (The model) is chosen by reasons of simpler mathematics”.

A “source signal” such as

$$\psi _s(x=0,t)=e^{i\omega _0t}\mathrm{\Theta }(t)$$
(4)
leads to an infinite norm as $`t\mathrm{}`$ for $`\omega _0>0`$. An interpretation of such an infinite norm might only be possible by invoking a multi-particle approach which we shall not pursue here. Instead, if we keep within the one particle picture, it becomes clear that not all “signals” $`\psi _s(x=0,t)`$ may be allowed physically. This does not mean that the results obtained with Eq. (4) are meaningless. This signal may be an idealized approximation during a certain time interval of an actual signal, and it is also an elementary component of an arbitrary physical signal. Our basic philosophy here is that the physical interpretation of Eq. (2) must rest on a process where a wave packet located in the left half-line is liberated at $`t=0`$ and crosses, in general only partially, to the right half-line. This was the point of view of Allcock too , although our scope will differ from his work. There must be a link between a physically valid $`\psi _s`$ and some initial value problem, and the objective of this paper is to find and discuss such a link and the meaning of the negative energies in Eq. (2). The consequences on the possibility to define time-of-arrival distributions in quantum mechanics are also examined.

## II Equivalence between initial-value and source boundary conditions

### A Free motion on the full line

We shall solve in this section the initial value problem corresponding to a wave restricted fully to the left half-line up to $`t=0`$, in the interval $`[a,b]`$, with $`a<b<0`$, by an appropriate time-dependent potential that vanishes for $`t0`$. The resulting wave $`\psi _{iv}`$ is only free from $`t=0`$ onwards. It is also useful to introduce a related wave $`\psi _f`$ which evolves freely at all times, positive and negative, and is equal to $`\psi _{iv}`$ for $`t0`$,

$$\psi _f(x,t)=_a^b𝑑x^{}x|U(t,t^{}=0)|x^{}\psi _{iv}(x^{},t^{}=0),t.$$
(5)
Here $`U(t,t^{})=\mathrm{exp}[iH_0(tt^{})/\mathrm{}]`$ is the unitary evolution operator for the free-motion Hamiltonian $`H_0`$,

$$x|U(t,t^{})|x^{}=\left[\frac{m}{ih(tt^{})}\right]^{1/2}e^{im(xx^{})^2/2\mathrm{}(tt^{})}.$$
(6)
By setting the following source signal,

$$\psi _s(x=0,t)=\psi _{iv}(x=0,t)\mathrm{\Theta }(t)=\psi _f(x=0,t)\mathrm{\Theta }(t),$$
(7)
the corresponding $`\psi _s(x,t)`$ is obtained via Eq. (2). We shall now establish the equality between $`\psi _s`$ and $`\psi _f`$ for positive times and positions when the “boundary condition” of Eq.(7) is imposed on $`\psi _s`$. $`\psi _f(x,t)`$ may also be written as a momentum integral,

$$\psi _f(x,t)=\frac{1}{h^{1/2}}_{\mathrm{}}^{\mathrm{}}𝑑pe^{ixp/\mathrm{}}e^{iEt/\mathrm{}}\stackrel{~}{\psi }_f(p),$$
(8)
where $`E=p^2/2m`$, and

$$\stackrel{~}{\psi }_f(p)=\frac{1}{h^{1/2}}_a^b𝑑xe^{ipx/\mathrm{}}\psi _f(x,t=0).$$
(9)
It can be separated into positive and negative momentum components, $`\psi _f(x,t)=\psi _{f,+}(x,t)+\psi _{f,}(x,t)`$, where

$$\psi _{f,\pm }(x,t)=\frac{1}{h^{1/2}}_{\mathrm{}}^{\mathrm{}}𝑑pe^{ixp/\mathrm{}}e^{iEt/\mathrm{}}\stackrel{~}{\psi }_f(p)\mathrm{\Theta }(\pm p).$$
(10)
The positive momentum integral is now rewritten in terms of the energy variable $`E=p^2/2m`$,

$$\psi _{f,+}(x,t)=\frac{1}{h^{1/2}}_0^{\mathrm{}}𝑑Ee^{ipx/\mathrm{}}e^{iEt/\mathrm{}}\left(\frac{m}{2E}\right)^{1/2}\stackrel{~}{\psi }_f(\sqrt{2mE}).$$
(11)
To put $`\psi _{f,}`$ in a similar form, note that, because of the restriction of the initial state within the left half-line at $`t=0`$, its momentum representation $`\stackrel{~}{\psi }_f(p)`$, Eq. (9), is analytical in the complex plane $`p`$, and decays to zero as $`|p|\mathrm{}`$ in the upper half-plane. These two properties and the decaying behavior of the exponentials of Eq. (8) in the second quadrant allow to substitute the integral along the negative real axis by an integral along the positive imaginary axis (there are no poles and the integral along a large arc at infinity is zero),

$$\psi _{f,}(x,t)=\frac{i}{h^{1/2}}_{\mathrm{}}^0𝑑\gamma e^{x\gamma /\mathrm{}}e^{i\gamma ^2t/2m\mathrm{}}\stackrel{~}{\psi }_f(i\gamma )x0,t>0,$$
(12)
where we have used $`p=i\gamma `$ $`(\gamma 0)`$, and $`\stackrel{~}{\psi }_f(i\gamma )`$ is defined through Eq. (9). Changing now to the energy variable $`E=\gamma ^2/(2m)`$,

$$\psi _{f,}(x,t)=\frac{i}{h^{1/2}}_{\mathrm{}}^0𝑑Ee^{ixp_+/\mathrm{}}e^{iEt/\mathrm{}}\left(\frac{m}{2E}\right)^{1/2}\stackrel{~}{\psi }_f\left[i(2mE)^{1/2}\right],x0,t>0.$$
(13)
Adding Eq. (11) and Eq. (13) we can now write $`\psi _f(x,t)`$ for $`x0`$, $`t>0`$ in the form of the right hand side of Eq. (2),

$$\psi _f(x,t)=\frac{1}{h^{1/2}}_{\mathrm{}}^{\mathrm{}}𝑑Ee^{ixp_+/\mathrm{}}e^{iEt/\mathrm{}}\chi _f(E),x0,t>0,$$
(14)
where

$$\chi _f(E)=(m/2E)^{1/2}\stackrel{~}{\psi }_f\left[(2mE)^{1/2}\right].$$
(15)
As before, the cut defining the square root branch is taken at the negative imaginary axis of $`E`$, so that the square roots are positive imaginary numbers for negative energies. It is also useful to write Eq. (14) as an integral in the momentum plane,

$$\psi _f(x,t)=\frac{1}{h^{1/2}}_L𝑑pe^{ipx/\mathrm{}}e^{iEt/\mathrm{}}\stackrel{~}{\psi }_f(p),x0,t>0,$$
(16)
where the contour is an $`L`$-shaped line that goes downwards along the positive imaginary axis and rightwards along the positive real axis. Let us now define the function $`\varphi `$ by the integral in Eq. (16) without any restriction on $`x`$ or $`t`$,

$$\varphi (x,t)\frac{1}{h^{1/2}}_L𝑑pe^{ipx/\mathrm{}}e^{iEt/\mathrm{}}\stackrel{~}{\psi }_f(p),$$
(17)
and analyze its behavior for $`x0`$ and $`t<0`$. The contour $`L`$ can be closed by a large arc in the first quadrant which does not contribute to the integral. By Cauchy’s theorem, $`\varphi (x,t)`$ is zero for $`x0`$ and $`t<0`$. In particular, this means that $`\varphi (x=0,t)=\psi _s(x=0,t)`$.

We may also write Eq. (17) as an integral along the real energy axis,

$$\varphi (x,t)=\frac{1}{h^{1/2}}_{\mathrm{}}^{\mathrm{}}𝑑Ee^{ixp_+/\mathrm{}}e^{iEt/\mathrm{}}\chi _f(E),$$
(18)
and solve for $`\chi _f(E)`$ by Fourier transform,

$$\chi _f(E)=\frac{1}{h^{1/2}}_{\mathrm{}}^{\mathrm{}}𝑑te^{iEt/\mathrm{}}\varphi (x=0,t).$$
(19)
However $`\varphi (x=0,t)=\psi _s(x=0,t)`$, so that $`\chi _f(E)=\chi _s(E)`$, and therefore $`\psi _s(x,t)=\psi _f(x,t)`$ in the space-time domain $`D_+`$ when the boundary condition specified in Eq. (7) is satisfied at $`x=0`$, and the state is initially localized as indicated above.

Since in many instances the given function is the signal $`\psi _s(x=0,t)`$ rather than its Fourier transform, it is also convenient to express Eq. (2) as an integral over time in terms of the signal. By inserting Eq. (3) and changing the order of integration, we find the appealing expression

$$\psi _s(x,t)=_0^t𝑑t^{}K_+(t,x;t^{},x^{}=0)\psi _s(x^{}=0,t^{}),$$
(20)
where the kernel is given by

$$K_+(t,x;t^{},0)=\frac{1}{h}_{\mathrm{}}^{\mathrm{}}𝑑Ee^{ip_+x/\mathrm{}}e^{iE(t^{}t)/\mathrm{}}=\frac{1}{hm}_L𝑑ppe^{ip^2(tt^{})/(2m\mathrm{})}e^{ipx/\mathrm{}}.$$
(21)
Notice that $`K_+(t,0;t^{},0)=\delta (t^{}t)`$. Let us evaluate Eq. (21) for $`x0`$ along the $`L`$-shaped contour in the momentum plane. For $`(tt^{})<0`$ the contour may be closed by a large arc at $`\mathrm{}`$ in the first quadrant, which does not contribute to the integral. Since no pole is enclosed, the integral is zero. This explains the upper limit $`t`$ in Eq. (20).

For $`(tt^{})>0`$ the part of the contour in the imaginary axis may be deformed into the negative real axis. This allows the identification of $`K_+`$ with the derivative of the ordinary propagator,

$`K_+(t,x;t^{},0)`$ $`=`$ $`{\displaystyle _{\mathrm{}}^{\mathrm{}}}𝑑p{\displaystyle \frac{p}{hm}}e^{ip^2(t^{}t)/(2m\mathrm{})}e^{ipx/\mathrm{}}`$ (22)
$`=`$ $`{\displaystyle \frac{\mathrm{}}{mi}}{\displaystyle \frac{d}{dx}}x|U(t,t^{})|0`$ (23)
$`=`$ $`\left[{\displaystyle \frac{m}{ih(tt^{})^3}}\right]^{1/2}xe^{\frac{imx^2}{2\mathrm{}(tt^{})}}(t>t^{},x0).`$ (24)
A related result was obtained by Allcock on his way to Eq. (2) , by considering the retarded free propagator. The expression of Allcock associates the source wave function to a time integral of the wave function at the source point times the free propagator, with a double-sided spatial derivative in between. It can be shown that it is equivalent to Eq. (20). An analogous relation is also obtained in three dimensions, with similar techniques but rather different objectives, by Mangin-Brinet et al , relating the wave function in one region of spacetime with the convolution over that region of the initial wave function with the propagator, plus a surface term with a double-sided gradient.

The relation found between $`\psi _s`$ and $`\psi _f`$, and Eq. (15) are the main results of this section. They provide a physical interpretation of the source wave function in terms of an initial value problem when there is free motion after the initial state is released at $`t=0`$. Note that the knowledge of the signal $`\psi _s(x=0,t)`$, or of its Fourier transform $`\chi _s(E)`$, allows to recover the negative momentum part of the initial state $`\psi _{iv}(t=0)`$ for the corresponding initial value problem only insofar as the amplitude $`\stackrel{~}{\psi }_f(p)`$, known in principle along the positive real and imaginary axis, can be analytically continued into the negative real axis.

In this way, the normalizability required of $`\psi _f`$ (or $`\psi _{iv}`$, for that matter), is translated into a property of $`\psi _s`$, which thus acquires the usual meaning of a wave-function in quantum mechanics, that is, as a probability amplitude. It should be observed that not all functions of the form of Eq. (2) can have this meaning: only those that are indeed related to a given $`\psi _{iv}`$ or $`\psi _f`$ can be thus understood.

We may now see the origin of the negative energies in $`\psi _s`$: the contribution of the evanescent waves in the source solution, Eq. (2), is exactly equal to the contribution of negative momenta in the corresponding freely moving wave packet $`\psi _f`$, Eq. (8). The change of variable and the shift in the path of integration lead to what could be termed apparent evanescent waves, which in fact can be understood as an artifact of the Fourier-Laplace transformation in time. It may be surprising from a classical perspective that such a negative momentum contribution exists at positive times and positions, considering that the wave packet is entirely localized on the left at $`t=0`$. In quantum mechanics, however, the negative momentum (equivalently, evanescent or negative energy) contribution is always present, since $`\stackrel{~}{\psi }_{f,}(p)`$ is restricted to a half line in momentum space and therefore $`\psi _{f,}(x)`$ is necessarily different from zero from $`\mathrm{}`$ to $`+\mathrm{}`$ except possibly at a finite number of points. It is true however that the influence of $`\psi _{f,}`$ at $`x>0`$ diminishes with the distance to the origin. This is illustrated in Figures 1 and 2, that show the probability densities $`|\psi _f(x,t)|^2`$ and $`|\psi _{f,\pm }(x,t)|^2`$ versus $`x`$ at two different instants. The state is initially (at $`t=0`$) the ground state of an infinite well between $`a`$ and $`b`$, $`a<b<0`$, and has zero average momentum, $`p=0`$. Its time evolution may be expressed in terms of know functions, see the Appendix. Note the long tails of $`|\psi _{f,\pm }(x,t=0)|^2`$ beyond $`[a,b]`$ in Figure 1, and the important interference pattern between $`\psi _{f,+}`$ and $`\psi _{f,}`$ in Figure 2.

### B Generalization for potentials that vanish outside an interval

The above results can be generalized for an arbitrary cut-off potential profile that vanishes outside an interval $`[c,d]`$, located between the initial state and the source point $`x=0`$, i.e. such that $`a<bcd0`$. The time evolution of the wave, $`\psi _b`$, for $`xd`$ is given by

$$\psi _b(x,t)=\frac{1}{h^{1/2}}_\mathrm{\Omega }𝑑pe^{ipx/\mathrm{}}e^{iEt/\mathrm{}}T(p)\stackrel{~}{\psi }_b(p)xd,$$
(25)
(to be compared with Eq. (8)), where $`T(p)`$ is, for $`p>0`$, the transmission amplitude, and its analytical continuation elsewhere; similarly to Eq. (9), $`\stackrel{~}{\psi }_b(p)=h^{1/2}_a^b𝑑xe^{ipx/\mathrm{}}\psi _b(x,t=0)`$. The contour $`\mathrm{\Omega }`$ goes from $`\mathrm{}`$ to $`\mathrm{}`$. If there are bound states it passes above the corresponding poles of $`T(p)`$ in the positive imaginary axis. $`T(p)`$ is analytical in the upper half plane except in these points. Moreover it tends to one as $`|p|\mathrm{}`$ . This means that the same manipulations done for the free motion wave function to write it in the form of $`\psi _s`$ can now be performed, but instead of $`\stackrel{~}{\psi }\left[(2mE)^{1/2}\right]`$ in Eq. (15) one must write $`T[(2mE)^{1/2}]\stackrel{~}{\psi }\left[(2mE)^{1/2}\right]`$ in the more general case. The same arguments that have enabled us to identify $`\psi _f`$ and $`\psi _s`$ in $`D_+`$ when the boundary condition of Eq. (7) is satisfied are now applicable to identify $`\psi _s(x,t)`$ and $`\psi _b(x,t)`$ in the same domain when

$$\psi _s(x=0,t)=\psi _b(x=0,t)\mathrm{\Theta }(t)$$
(26)
is imposed as the signal at the source point $`x=0`$.

In any case free motion or motion with a localized potential barrier in the full line do not easily allow to construct source signals dominated by negative energy components. But these are precisely the signals of interest to study propagation velocities and characteristic times for evanescent conditions . The way to construct them and their relation to initial value problems are examined in the next subsection.

### C “Step potentials” with different asymptotic levels

Here we shall show the connection between source wave functions and initial value problems for the simple step potential,

$$V(x)=\mathrm{\Theta }(x)V_0,V_0>0,$$
(27)
as well as any other cut-off “step” potentials between $`c`$ and $`d`$, such that $`V(x>d)=V_0`$ and $`V(x<c)=0`$. As before, we assume that the initial state is localized between $`a`$ and $`b`$, with $`a<bcd0`$. Following the method used in  to write Eq. (25), it is possible to write the wave function for $`x>0`$, after lengthy manipulations , as

$$\psi _{step}(x,t)=\frac{1}{h^{1/2}}_\mathrm{\Omega }𝑑pe^{iEt/\mathrm{}}e^{iqx/\mathrm{}}T^l(p)\stackrel{~}{\psi }_{step}(p),$$
(28)
where $`\stackrel{~}{\psi }_{step}(p)=h^{1/2}_a^b𝑑xe^{ipx/\mathrm{}}\psi _{step}(x,t=0)`$. This is an exact expression, where $`p`$ is the momentum with respect to the lower level of the step; $`E=p^2/2m`$, and $`q`$ is the momentum with respect to the upper level. For real $`p`$, it is given by

$$q=\{\begin{array}{cc}(p^2p_0^2)^{1/2}\hfill & p<p_0\text{,}\hfill \\ i(p_0^2p^2)^{1/2}\hfill & p_0<p<p_0\text{,}\hfill \\ (p^2p_0^2)^{1/2}\hfill & p>p_0\text{.}\hfill \end{array}$$
(29)
Here and in the following $`p_0`$ equals $`(2mV_0)^{1/2}`$. For arbitrary values of $`p`$ in the complex plane, $`q=(p^2p_0^2)^{1/2}`$ with the understanding that the two branch points at $`p=\pm p_0`$ are joined by the shortest branch cut, slightly displaced below the real axis. In particular, for a point $`p=i\gamma `$ ($`\gamma >0`$) the corresponding $`q`$ is $`i(\gamma ^2+p_0^2)^{1/2}`$. $`T^l(p)`$ is, for $`p>p_0`$, the transmission amplitude for left incidence, and its analytical continuation elsewhere. As in the previous subsection, the contour $`\mathrm{\Omega }`$ goes from $`\mathrm{}`$ to $`\mathrm{}`$ passing above the branch cut and possible bound-state poles of $`T^l(p)`$ on the imaginary axis.

The integral in Eq. (28) may also be written in the $`q`$-plane as

$$\psi _{step}(x,t)=\frac{1}{h^{1/2}}_C𝑑qe^{iqx/\mathrm{}}e^{iEt/\mathrm{}}\frac{q}{p}T^l(p)\stackrel{~}{\psi }_{step}(p),$$
(30)
where now $`p=(q^2+p_0^2)^{1/2}`$ has two branch points at $`q=\pm ip_0`$ joined by a branch cut. The contour $`C`$ goes from $`\mathrm{}`$ to $`+\mathrm{}`$ passing above the part of branch cut in the positive imaginary axis and above the poles of $`T^l(p)`$ (Note that whenever there are bound-state poles they are above the branch point at $`q=ip_0`$). It is possible, as in the previous section, to deform the contour in the second quadrant so that the final contour has an $`L`$ shape, going from $`i\mathrm{}`$ to zero passing to the right of the poles, to the right of the branch cut ($`p>0`$ in the interval from $`q=ip_0`$ to $`q=0`$), and from zero to $`\mathrm{}`$ along the positive real axis, see Figure 3,

$$\psi _{step}(x,t)=\frac{1}{h^{1/2}}_L𝑑qe^{iqx/\mathrm{}}e^{iEt/\mathrm{}}\frac{q}{p}T^l(p)\stackrel{~}{\psi }_{step}(p).$$
(31)
Finally, we set the zero of energy at the upper level of the potential profile using the change of variable $`E^{}=EV_0=q^2/2m`$, and define the wave that satisfies the Schrödinger equation for this new level in terms of the wave function written for the lower level, $`\psi _{step}^{}(x,t)=e^{iV_0t/\mathrm{}}\psi _{step}(x,t)`$,

$`\psi _{step}^{}(x,t)`$ $`=`$ $`{\displaystyle \frac{1}{h^{1/2}}}{\displaystyle _L}𝑑qe^{iqx/\mathrm{}}e^{iE^{}t/\mathrm{}}{\displaystyle \frac{q}{p}}T^l(p)\stackrel{~}{\psi }_{step}^{}(p)`$ (32)
$`=`$ $`{\displaystyle \frac{1}{h^{1/2}}}{\displaystyle _{\mathrm{}}^{\mathrm{}}}𝑑E^{}e^{iqx/\mathrm{}}e^{iE^{}t/\mathrm{}}{\displaystyle \frac{m}{p}}T^l(p)\stackrel{~}{\psi }_{step}^{}(p).`$ (33)
We have thus expressed $`\psi _{step}^{}`$ in the form of the source wave function $`\psi _s`$. The same arguments used to find the equality of $`\psi _f`$ and $`\psi _s`$ in $`D_+`$ may now be applied to identify $`\psi _s`$ and $`\psi _{step}`$. In particular,

$$\chi _s(E^{})=\frac{m}{p}T^l(p)\stackrel{~}{\psi }_{step}^{}(p),$$
(34)
where $`p=\left[2m\left(E^{}+V_0\right)\right]^{1/2}`$, when

$$\psi _s(x=0,t)=\psi _{step}(x=0,t)\mathrm{\Theta }(t).$$
(35)
We have performed a numerical test with the simplest step potential, Eq. (27). In this case,

$$T^l(p)=\frac{2p}{p+q}.$$
(36)
The state is initially localized in the lower level of the step and sent towards the step. It is the same state used for Figures 1 and 2, but boosted with a non zero momentum below the step threshold. Figures 4 and 5 show the real and imaginary parts of $`\chi _s(E^{})`$ calculated by Fast Fourier Transform of the signal $`\psi _{step}^{}(x=0,t)\mathrm{\Theta }(t)`$, which has been obtained numerically by solving the time dependent Schrödinger equation with the Split Operator Method. Note the clear dominance of negative energy components. The curves shown are indistinguishable from the real and imaginary parts of the the right hand side of Eq. (34).

All the connections made in this section between the momentum amplitude $`\stackrel{~}{\psi }_f(p)`$ and the energy Fourier transform of the source signal at $`x=0`$ have required a wave packet strictly localized between $`a`$ and $`b`$, in order to perform contour deformations. It is intuitively clear, however that relaxing this condition cannot lead to a completely different behavior in the relevant energy region. To test this claim, we have also calculated the real and imaginary parts of $`\chi _s(E^{})`$ by Fast Fourier Transform of $`\psi _{step}^{}(x=0,t)\mathrm{\Theta }(t)`$, which is obtained by solving the time dependent Schrödinger equation for an initial Gaussian state with negligible overlap with the positive-$`x`$ region; this is compared with the right hand side of Eq. (34) in Figures 6 and 7. Clearly, the right hand side of Eq. (34), obtained directly from the initial state, reproduces the Fourier transform in the important energy region, but for very negative values of $`E^{}`$ they do not coincide.

## III Application to the arrival time

Allcock obtained Eq. (2) by assuming that Eq. (1) was satisfied, and that $`V(x)=0`$ for $`x>0`$, without any further specification of the potential after the initial state is released . But each experimental setup will involve a particular potential profile, and we have seen that the interpretation of the source solutions in terms of an initial value problem depends on the particular potential that determines the dynamics. We shall in particular choose the simplest case of free motion to analyze Allcock’s objection to the possibility of defining an ideal (apparatus independent) arrival-time concept in quantum mechanics based on Eq. (2). This section is an elaboration of the arguments given in .

Allcock’s motivation for studying quantum mechanics with sources was the fact that the expression for the wave function, Eq. (2), involves an integral over energy from $`\mathrm{}`$ to $`\mathrm{}`$. This suggested a possible way out to Pauli’s argument against the existence of self-adjoint time operators conjugate to a semi-bounded Hamiltonian .

The core of Allcock’s objection rests on the identification of the total arrival probability at a point $`X>0`$, $`P(\mathrm{})`$, with the total amount of norm to the right of $`X`$ as $`t\mathrm{}`$,

$$P(\mathrm{})\underset{t\mathrm{}}{lim}_X^{\mathrm{}}𝑑x|\psi _s(x,t)|^2=_0^{\mathrm{}}𝑑E|E|\psi _s|^2.$$
(37)
Here

$$E|\psi _s\chi _s(E)(2E/m)^{1/4},$$
(38)
where, as before, the branch cut for the fourth root is set at the negative imaginary axis. For free motion the second equality in Eq. (37) is to be expected since $`E|\psi _s(2E/m)^{1/4}`$, with $`E>0`$, is nothing but the amplitude for positive momentum $`p`$, so that we recover from Eq. (37) the known result

$$\underset{t\mathrm{}}{lim}_X^{\mathrm{}}𝑑x|\psi _s(x,t)|^2=_0^{\mathrm{}}𝑑p|\stackrel{~}{\psi }_f(p)|^2.$$
(39)
Using two other independent routes Allcock arrives at integral expressions for a hypothetical total arrival time probability in contradiction with Eq. (37) because they have contributions from $`E<0`$; the simplest one is $`_{\mathrm{}}^{\mathrm{}}𝑑E|E|\psi _s|^2`$. He therefore concludes “unequivocally that an ideal concept of arrival time cannot be established for the problem with sources $`(\mathrm{}<E<\mathrm{})`$”. In the light of the identification between $`\psi _s(x,t)`$ and $`\psi _f(x,t)`$ in $`D_+`$ made in section II, the flaw in Allcock’s argument is that he is overlooking the contribution of negative momenta. According to classical prejudice one would not expect that negative momenta play any role for $`t>0`$ at $`X>0`$, if the initial state is confined within the left half-line. But quantum mechanics works otherwise, as Figures 1 and 2 clearly show. Since the negative energy part of $`\psi _s(x,t)`$ is equal to $`\psi _{f,}(x,t)`$, we may equivalently think of the contribution of the negative momenta to a time-of-arrival probability in terms of evanescent waves. The negative energy components penetrate the positive coordinate region for some time before finally abandoning it. But Allcock’s definition of $`P(\mathrm{})`$ disregards this contribution entirely. Note that our criticism to the validity of $`P(\mathrm{})`$ is rather independent on the theory chosen for defining an arrival time distribution. However, we cannot fail to point out that the equality between $`\psi _s`$ and $`\psi _f`$ in the space-time domain $`D_+`$ allows immediately to associate Kijowski’s distribution $`\mathrm{\Pi }_K`$  to the source problem for free motion. This arrival time distribution has been extensively discussed elsewhere . Similarly, for a general potential profile the generalization of $`\mathrm{\Pi }_K`$ proposed in  is applicable.

## IV Discussion

The physical meaning of source boundary conditions used for the one dimensional, time dependent, single particle Schrödinger equation has been clarified by showing the equivalence of the corresponding solution $`\psi _s`$, see Eq. (2), with standard initial value problems for positive times and positions. We have first shown the connection between Eq. (2) and the ordinary initial-value-problem integral expression for a free motion wave packet, and then have extended this result for other potential profiles, in particular for the step barriers, which allow to inject waves dominated by evanescent energies into the right half-line.

Each of the potential profiles may correspond to a different experimental arrangement. Depending on the potential the origin of the evanescent waves in the source solution may be traced back to either negative momentum components (which are present in all cases, and become the only source of negative energies for free-motion), or “true” evanescent components, namely energy components which are already negative in the associated initial value problem, relative to the region of positive $`x`$. This occurs for example in the step potentials, where positive momenta with respect to the lower level become imaginary momenta in the upper level region. In addition to scattering contributions to the negative energies, we have also allowed for the possibility of bound state contributions, that may become important if the initial state overlaps with the normalized eigenstates of the Hamiltonian.

Apart from elucidating the physical content of previous works that have made use of source boundary conditions, our results have also served to analyze critically Allcock’s negative statements about the possibility to define an ideal probability distribution of time of arrival for quantum waves with sources. It is argued that Allcock’s postulated expression for a total arrival probability is flawed since it ignores the quantum contribution of negative momenta at positive positions and times.

## ACKNOWLEDGMENTS

We are grateful to José Pascual Palao for providing us with numerical tools. This work has been supported by Ministerio de Educación y Cultura (Grants PB97-1482 and AEN99-0315), The University of the Basque Country (Grant UPV 063.310-EB187/98), and the Basque Government (Grant PI-1999-28). A. D. Baute acknowledges an FPI fellowship by Ministerio de Educación y Cultura.

## A Solvable example

We shall work out the time dependence of a state which is at $`t=0`$ the ground state of an infinite well of width $`D`$ between $`a`$ and $`b=a+D`$, and evolves freely from that time on. This was the only example of source mentioned by Allcock :

$$\psi _{iv}(x,t=0)=\left(\frac{2}{D}\right)^{1/2}\mathrm{sin}[(xa)k_w](a,b),$$
(A1)
where $`k_w=\pi /D`$, and

$$(a,b)=\{\begin{array}{cc}1\hfill & a<x<b\hfill \\ 0\hfill & \mathrm{otherwise}\hfill \end{array}.$$
(A2)
Eq. (A1) may also be written as a combination of four plane waves truncated at $`a`$ and $`b`$, two of them with momentum $`p_w=k_w\mathrm{}`$, and the other two with momentum $`p_w`$. The time evolution of a truncated plane wave was first solved by Moshinsky . For an alternative derivation see . The resulting wave is given by

$$\psi _{iv}(x,t)=\frac{1}{4i}\left(\frac{2}{D}\right)^{1/2}\left\{e^{ik_wD}e^{im(xb)^2/2t\mathrm{}}[w(u_{b+})w(u_b)]+e^{im(xa)^2/2t\mathrm{}}[w(u_a)w(u_{a+})]\right\},$$
(A3)
where

$`u_{b\pm }`$ $`=`$ $`{\displaystyle \frac{\pm p_wm(xb)/t}{f}},`$ (A4)
$`u_{a\pm }`$ $`=`$ $`{\displaystyle \frac{\pm p_wm(xa)/t}{f}},`$ (A5)
$`f`$ $`=`$ $`(1i)\left({\displaystyle \frac{m\mathrm{}}{t}}\right)^{1/2},`$ (A6)
$`w(u)`$ $`=`$ $`e^{u^2}\mathrm{erfc}(iu).`$ (A7)
For properties of the $`w`$-function see . The momentum representation of Eq. (A1) is also of interest to illustrate the properties mentioned in section II (analyticity and decay to zero in the upper half plane when the state is confined between two points in coordinate space),

$$\stackrel{~}{\psi }_{iv}(p)=\frac{(2h)^{1/2}}{4\pi D^{1/2}}\underset{\alpha =\pm }{}\alpha \frac{e^{i(p+\alpha p_w)b/\mathrm{}}e^{i(p+\alpha p_w)a/\mathrm{}}}{p+\alpha p_w}e^{i\alpha p_wa/\mathrm{}}.$$
(A8)


text:
# High-resolution Compton Scattering as a Probe of Fermiology and Electron Correlation Effects

## I INTRODUCTION

Compton scattering is the inelastic scattering of x-rays in the deep inelastic regime (i.e. when the energy and momentum transfered in the scattering process are large). It is one of the few spectroscopies which is capable of directly probing the electronic ground state in materials. The measured double-differential cross-section describing the energy and angular distribution of scattered radiation– usually referred to as the Compton profile (CP), can be interpreted as

$$J(p_z)=n(𝐩)𝑑p_x𝑑p_y,$$
(1)
where $`n(𝐩)`$ is the ground-state electron momentum density. The theoretical analysis of the Compton spectra in the literature is largely based on the expression of $`n(𝐩)`$ within the independent particle model:

$$n(𝐩)=\frac{1}{(2\pi )^3}\underset{𝐤\nu }{}|\psi _{𝐤\nu }(𝐫)\mathrm{exp}(i𝐩𝐫)d𝐫|^2,$$
(2)
where $`\psi _{k\nu }(𝐫)`$ denotes an electron wavefunction in the state $`𝐤`$ and band $`\nu `$, and the summation is over all occupied states. When the right side of Eq. (2) is evaluated using the selfconsistent band theory based electron wavefunctions in the local density approximation (LDA), and the sum is carried out to properly include the Fermi surface (FS) breaks in $`n(𝐩)`$, one obtains a fairly sophisticated description of the Compton spectrum. Eq. (2) makes it obvious that $`n(𝐩)`$ and thus the CP contains signatures of both, the shape of the occupied region of the k-space in the first and higher Brillouin zones (BZs), as well as the nature of the electron wavefunctions. Since $`n(𝐩)`$ in Eq. (1) represents the full many-body ground state momentum density, a comparison of the measured CP with that obtained via the LDA-band theory framework provides a direct measure of the extent to which the LDA one-particle wavefunctions differ from the true quasiparticle states in the interacting electron gas in the solid.

The Compton technique offers a number of intrinsic advantages over other k-resolved spectroscopies. Being essentially a ground state measurement, the Compton experiment does not require long electron mean free paths as is the case in transport-type experiments such as the dHvA, the latter being limited for this reason to systems with low defect and impurity concentrations. Since no charged particles go in or out of the sample, Compton is not complicated by surface effects present in photoemission or electron scattering experiments, and is thus genuinely a bulk probe. Moreover, because light couples weakly to the electronic system, the disturbance of the electronic states one is trying to measure is relatively smaller in Compton compared to positron annihilation or photoemission-type spectroscopies which involve charged particles.

Historically, the capabilities of the Compton technique have been difficult to realize in practice because only a limited momentum resolution ($``$ 0.4 au) was possible with $`\gamma `$-ray sources. However, with the recent availability of second and third generation high-energy, high-intensity synchrotron light sources, and improvements in detector technology it has become possible now to achieve momentum resolution of the order of 0.1 au in wide classes of materials, and of order 0.01 au in low-Z systems. These advances have sparked a renewed interest in the Compton technique as a tool for investigating fermiology related issues on the one hand, and as a unique window on hitherto inaccessible correlation effects in the electron gas on the other.

## II AN OVERVIEW OF SELECTED RESULTS

Within space limitations, we give below an overview of some of our recent high-resolution Compton studies in metals and disordered alloys. The list of references is meant to be minimal, but should serve as an entry point into other relevant literature.

1. Li has been the subject of much attention. Ref.  may be viewed as marking the beginning of the modern high-resolution Compton studies of solids. Ref.  showed that Compton can provide accurate FS dimensions, at least in favorable cases. Furthermore, comparisons between highly accurate first-principles LDA-band-theory based predictions with the corresponding experimental profiles in Li showed clearly that there are systematic discrepancies between theory and experiment which could be attributed to correlation effects on the electron momentum density.
2. Considerable effort has been made to deduce the size of the break $`Z_F`$ in the momentum density at the Fermi momentum in Li. $`Z_F`$ is one of the most fundamental parameters which enters in the conventional theory of metals, and it has been investigated using a variety of theoretical approaches for many decades in the homogeneous electron gas. While there is still some uncertainty in analyzing the data, Ref.  has estimated a near zero value of $`Z_F`$ in Li. This is most surprising and very far from theoretical predictions which yield $`Z_F`$ values ranging from about 0.65 to 0.82 in Li.
3. Several groups have attempted to “reconstruct” the 3D-momentum density in Li from experimental CP’s along several directions. In this connection we have computed highly accurate CP’s along various groups of measured directions in Li to serve as a means of testing the accuracy of different resconstruction schemes.
4. $`\mathrm{Li}_{100\mathrm{x}}\mathrm{Mg}_\mathrm{x}`$ disordered alloys have been investigated over the composition range $`0x40`$. The experimental valence CP’s, their second derivatives, and the associated directional anisotropies were compared with the corresponding parameter free KKR-CPA-LDA computations. Discrepancies between measurements and calculations were partly traced back to an inadequate treatment of correlation effects within the LDA. Curiously, the theoretical profiles display a better accord with experiments with increasing Mg concentration, hinting that the behavior of momentum density in Li may be idiosyncratic and not representative of metals more generally.
5. Be has been another system which has been the subject of several independent studies. The first high-resolution CP’s reported in Ref.  showed the essential absence of some theoretically predicted FS signatures in the data. However, this appears to have been due to a lack of adequate statistics in the data of Ref. . Subsequent Compton measurements on Be in Ref.  indicated no such serious discrepancies between theory and experiment. Ref.  has very recently carried out an extensive new study of Be single crystals using three different incident photon energies. Subtle differences between theoretical and experimental CP’s are pointed out and it is suggested that a better treatment of the correlation effects in the inhomogeneous electron gas is needed to develop a satisfactory description of the momentum density in Be.
6. Al has been investigated quite extensively. In order to deduce the value of $`Z_F`$ in Al, the data have been analyzed in terms of a simple model which involves $`Z_F`$ as a parameter. A good fit with the Compton data is obtained for $`Z_F=`$ 0.7 to 0.8. Al has also been investigated via Compton experiments where the kinematics of the ejected electron is measured in coincidence with the scattered photon; in principle, such a ($`\gamma `$, e$`\gamma `$) experiment determines the 3D momentum density directly. The concidence Compton data on Al indicate a $`Z_F`$ value of about 0.7. These results suggest that, in sharp contrast to the case of Li, the standard picture of the interacting electron gas is substantially correct in Al.
7. In Cu, high-resolution Compton measurements together with the corresponding highly accurate LDA-based computations along the three principal symmetry directions have been reported recently in Ref. . A reasonable overall picture of the ground state momentum density in Cu is adduced, and the deviations from the band theory predictions are generally found to be consistent with the high-resolution studies of Li and Be.
8. In Ref. , we have presented first-principles ferromagnetic electronic structures and spin-resolved Compton profiles along the three high-symmetry directions in Ni, $`\mathrm{Ni}_{75}\mathrm{Cu}_{25}`$ and $`\mathrm{Ni}_{75}\mathrm{Co}_{25}`$ disordered alloys. The computations are based on the use of the charge- and spin-selfconsistent KKR-CPA-LDA approach and involve no free parameters– the lattice constants in all cases were obtained by minimizing the total energy. The majority-spin spectrum of Ni is found to undergo relatively small changes upon alloying with Cu or Co, and indeed the associated CP’s in Ni, $`\mathrm{Ni}_{75}\mathrm{Cu}_{25}`$ and $`\mathrm{Ni}_{75}\mathrm{Co}_{25}`$ are very similar. High-resolution magnetic CP experiments are not feasible at the moment, but the theoretical predictions are found to be in reasonable overall accord with the available $`\gamma `$-ray measurements.
9. Finally, we note that very recent experiments on Al-Li alloys with 3$`\%`$ Li seem to indicate that Li-impurities when placed in the Al-matrix may be inducing some very interesting changes in correlations in the electronic system in their vicinity in the alloy. This point is under further investigation.

A few words concerning the theoretical methodology for obtaining highly accurate Compton profiles in metals and alloys are appropriate. Even within the conventional LDA-based band theory framework, highly accurate computations of Compton profiles necessary for analyzing FS signatures are quite demanding. The reason is that the integrand $`n(𝐩)`$ occurring in Eq. (1) possesses a fairly long range with myriad FS breaks which must be intergrated using a fine momentum space mesh. Further, $`J(p_z)`$ must be evaluated over a fine $`p_z`$-mesh extending to quite high $`p_z`$ values to properly normalize the theoretical profile. We have however developed the methodology to carry out such computations in ordered as well as disordered many atom per unit cell systems, including the possibility of magnetic ordering.  The relevant Green function formulation for treating momentum density and CP’s in disordered alloys is given in Refs. .

In conclusion, it is clear that high-resolution Compton studies can provide new insights into a variety of issues related to fermiology and correlation effects in metals and alloys. Of particular interest will be problem areas where the conventional k-resolved spectroscopies (dHvA, photoemission and positron annihilation) are difficult to apply due to surface or defect problems, as is the case for example in the oxides generally. Phase transformations and electronic structure and correlation effects under high pressure could be another niche area for Compton scattering since it is difficult to take charged particles in or out of a pressure cell.

###### Acknowledgements.

It is a pleasure to thank Stanislaw Kaprzyk and Peter Mijnarends for important conversations. This work is supported in part by the US Department of Energy contract W-31-109-ENG-38, and benefited from a travel grant from NATO and the allocation of supercomputer time at the NERSC and the Northeastern University Advanced Scientific Computation Center (NU-ASCC).