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# Non-perturbative renormalization constants and light quark masses Presented by Vittorio Lubicz at “Lattice 2002”, Boston. This work is supported in part by the European Network “Hadron Phenomenology and Lattice QCD”, HPRN-CT-2000-00145.

## 1 RENORMALIZATION CONSTANTS

The lattice parameters used in this study are summarized in table 1. The values of the inverse lattice spacing given in the table have been determined from the study of the static quark anti-quark potential , fixing in input $`a^1(\beta =6)=2.0(1)\mathrm{GeV}`$.

In order to study finite size effects, two independent simulations on different lattice sizes have been performed at $`\beta =6.0`$. The smallest size corresponds approximately to the same physical volume used at the larger values of $`\beta `$. From this analysis, we find that finite volume effects in the calculation are limited in the range between 1% ($`Z_V`$, $`Z_A`$) and 3% ($`Z_S`$, $`Z_P`$, $`Z_T`$).

The $`\mathrm{RI}/\mathrm{MOM}`$ determination of the RCs is based on the study of the lattice correlation functions at large $`p^2`$ and in the chiral limit. The renormalization condition, in the $`\mathrm{RI}/\mathrm{MOM}`$ scheme, ensures that leading $`𝒪(a)`$-discretization effects vanish in these limits . Therefore, the improvement of the external quark fields and of the composite operators is not necessary for this determination. The on-shell improvement of the vector and axial-vector current operators is required, instead, when the RCs are computed from the study of the lattice WIs. In this case, we use the coefficients $`c_V`$ and $`c_A`$ determined non-perturbatively in refs. .

The results for the scale independent RCs $`Z_V`$ and $`Z_A`$, and for the ratio $`Z_P/Z_S`$, obtained with the $`\mathrm{RI}/\mathrm{MOM}`$ method from the simulation at $`\beta =6.2`$ are shown, as an example, in fig.1 (left) as a function of the renormalization scale.

The good quality of the plateau indicates that $`𝒪(a^2)`$ discretization effects are well under control. In fig.1 (right) we also show the renormalization group invariant (RGI) combinations $`Z_𝒪^{RGI}=Z_𝒪(\mu )/C_𝒪(\mu )`$, for $`𝒪=S,P,T`$, where the evolution function $`C_𝒪(\mu )`$ is introduced to cancel the scale dependence of the RCs. In the $`\mathrm{RI}/\mathrm{MOM}`$ scheme, these functions are known at the NLO in perturbation theory for $`Z_T`$ and at the N3LO for $`Z_S`$ and $`Z_P`$ . From the quality of the plateau, discretization effects appear to be very small, even at quite large values of $`(a\mu )^2`$. Our estimates of the RCs have been obtained by fitting to a constant the results shown in fig.1 (and similarly for the other $`\beta `$s). The uncertainty due to the residual scale dependence observed in the plots has been used to evaluate the systematic errors.

The $`\mathrm{RI}/\mathrm{MOM}`$ approach relies on the fact that NP contributions to the Green functions vanish asymptotically at large $`p^2`$. Special care, however, must be taken in the study of the pseudoscalar Green function $`\mathrm{\Gamma }_P`$ since in this case, due to the coupling to the Goldstone boson, the leading power suppressed contribution is divergent in the chiral limit . In order to improve the convergence of $`\mathrm{\Gamma }_P`$ to its asymptotic behaviour at large $`p^2`$, we have subtracted the Goldstone pole contribution by constructing the combinations

$$\mathrm{\Gamma }_P^{\mathrm{SUB}}(m_1,m_2)=\frac{m_1\mathrm{\Gamma }_P(m_1)m_2\mathrm{\Gamma }_P(m_2)}{m_1m_2},$$
(1)
where $`m_1`$ and $`m_2`$ are different quark masses. The effect of this subtraction on $`Z_P^{RGI}`$ is shown in fig.2. Though both the unsubtracted and the subtracted determinations of $`Z_P^{RGI}`$ converge to the same value at large $`p^2`$, a clear plateau is never reached in the first case, in the region of momenta explored in this study.

Discretization effects can also be investigated by comparing the results for the RCs obtained at different values of the lattice spacing. Though the RCs depend on the lattice spacing (the UV cutoff in the lattice regularization), their dependence on the renormalization scale is the same for all $`a`$, and it is only fixed by the anomalous dimension of the relevant operators. Therefore, the scale dependence should cancel in the ratio

$$Z(a,\mu )/Z(a^{},\mu )=R(a,a^{}),$$
(2)
up to discretization effects. In fig.3 we show as an example the results for the RCs $`Z_V`$ and $`Z_P`$ obtained at four values of $`\beta `$ as a function of the renormalization scale. Each RC, $`Z(a^{},\mu )`$, has been rescaled by the factor $`R(a,a^{})`$ of eq. (2), where we have chosen as a reference scale the value of the lattice spacing at $`\beta =6.4`$. In fig.3 we observe that the results obtained at the different values of $`\beta `$ all lie on the same universal curve, thus confirming that discretization effects are reasonably small, within the statistical errors. The figure also shows that the renormalization scale dependence is in very good agreement with the one predicted by the anomalous dimensions of the relevant operators.

Our results for the RCs of the bilinear quark operators determined with the $`\mathrm{RI}/\mathrm{MOM}`$ and the WI methods are collected in tables 2 and 3 respectively. These results are shown in fig.4, where they are also compared with the predictions of 1-loop boosted perturbation theory (BPT).

We observe a good agreement between the $`\mathrm{RI}/\mathrm{MOM}`$ and the WI determinations for the cases in which the latter method can be used, namely $`Z_V`$, $`Z_A`$ and $`Z_P/Z_S`$. There is also a general good agreement between NP results and BPT. A notable exception is the RC of the pseudoscalar density $`Z_P`$, whose NP determinations differ from the perturbative prediction by approximately 10-15%.

## 2 LIGHT QUARK MASSES

An important application of the NPR is the lattice determination of the quark masses. We have computed the strange and the average up/down quark masses by using the standard vector and axial-vector WI methods, for which the relevant RCs are $`1/Z_S`$ and $`Z_A/Z_P`$ respectively. We have used the same sets of gauge configurations and quark propagators used for the calculation of the RCs. The physical values of the light quark masses have been fixed by using the experimental pion and kaon masses. Particular attention, in the calculation, has been dedicated to control and reduce the systematic uncertainties, within the quenched approximation. The final results have been obtained by performing an extrapolation to the continuum limit. All details of this calculation are discussed in ref. . Here we only quote our final results, which read:

$`m_s^{\overline{\mathrm{MS}}}(2\mathrm{GeV})=(106\pm 2\pm 8)\mathrm{MeV}`$
$`m_{\mathrm{}}^{\overline{\mathrm{MS}}}(2\mathrm{GeV})=(4.4\pm 0.1\pm 0.4)\mathrm{MeV}.`$ (3)
## 3 THE X-SPACE METHOD

In the XS method  one imposes the following renormalization condition

$$Z_O(x_0/a)O(x)O(0)|_{x^2=x_0^2}=O(x_0)O(0)_{\mathrm{cont}}$$
(4)
where $`x_0`$ is a short distance scale. The symbol $`\mathrm{}_{\mathrm{cont}}`$ denotes the Green function renormalized in a continuum scheme (the simplest choice is to fix this function to its value in the free theory).

With respect to the $`\mathrm{RI}/\mathrm{MOM}`$ method, the XS approach presents an important theoretical advantage: the correlation functions in eq. (4) are i) gauge invariant and ii) not affected by the presence of contact terms for $`x_00`$. This allows to neglect, in the renormalization procedure, the mixing with non gauge invariant operators and/or operators vanishing by the equation of motion.

As a preliminary study of the XS method we show in fig.5 the results for the ratios $`V(x)V(0)/A(x)A(0)`$ and $`P(x)P(0)`$/ $`S(x)S(0)`$, as a function of the distance $`x^2`$ (points corresponding to the same value of $`x^2`$ have been averaged together). These quantities provide directly the scheme and scale independent ratios $`(Z_A/Z_V)^2`$ and $`(Z_S/Z_P)^2`$. For comparison, the $`\mathrm{RI}/\mathrm{MOM}`$ estimates of this RCs are also shown in the figure. We note that, though the results obtained with the XS method are consistent with the expectations, they are affected by large systematic uncertainties. Understanding these uncertainties requires further investigations.


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# The additive generalization of the Boltzmann entropy

## I Introduction

The growing interest to non-classical entropies in recent years Tsallis (1988); Tpa  is motivated by the fact that they can be used to describe observable statistical effects such as: (i) Non-classical tails of distribution functions which can deviate significantly from Gaussian distribution. In particular, this asymptotics can be power-law (“long tails”) or, instead, distribution functions can decay in a more rapid fashion (“short tails”), in particular, they can become equal to zero at finite distance (“cut tails”). (ii). Strong correlations between subsystems in equilibrium and conditionally-equilibrium (quasi-equilibrium) states. (iii) In particular, even at a vanishingly weak interaction between subsystems, when the classical Boltzmann-Gibbs-Shannon entropy (BGS) would lead to no correlations, strong correlations can be observed in the equilibrium. This may sound somewhat paradoxal: Joining non-interacting subsystems with equal values of the intensive quantities, and switching on an infinitesimal weak interaction, we produce a strongly correlated equilibrium. However, the simplest example is readily provided (though not related to non-classical entropies per se) by the microcanonical ensemble of finite systems: If subsystems are not interacting at all, then there is an additional conservation law, the energies of the individual subsystem, and the product of the microcanonic distributions is the equilibrium. However, an arbitrarily weak interaction will surely destroy this conservation law, and the equilibrium becomes the usual microcanonic ensemble (the equipartition over the surface of constant total energy). For finite number of particles in the subsystems, this latter state is correlated, and it does not factor into the product of the microcanonical distributions of the subsystems. It is only in the thermodynamic limit where the theorem about the equivalence of the ensembles Ruelle (1969) states the tendency to zero of correlations of (almost) noninteracting subsystems (in the domain of its applicability, of course). We should remark that empirically found asymptotics of the distribution functions should be always treated with care since they can turn out to be “intermediate asymptotics” rather than true limits.

The entropic description of all these effects in the spirit of Gibbs ensembles is technically advantageous (same as any variational principle) but this is by far not the only merit. If the entropy is consistent with the kinetics, and varies monotonically in time, then a very useful construction becomes available. This is the conditional equilibrium (or quasi-equilibrium, with local equilibrium as a specific example). The quasi-equilibrium describes partially relaxed systems, according to the idea of the fast-slow decomposition of motions: Fast variables have almost reached equilibrium at almost fixed values of slow variables. Conditional equilibrium is described as the probability distribution which brings to maximum the entropy $`S(p)`$ at fixed values of the slow variables, $`M=m(p)`$:

$$S(p)\mathrm{max},m(p)=M.$$
(1)
Usually, when one attempts to introduce non-classical entropies in order to use these advantages, there is a price to be paid. Non-classical entropies at use in most of the contemporary studies violate at least one of the following important and familiar properties of the BGS entropy: (i) Additivity: The entropy of the system which is composed of independent subsystems equals the sum of the entropies of the subsystems. (ii) Trace-form: The entropy is a sum over the states (see below). (iii) Concavity of the entropy. For example, the Tsallis entropy Tsallis (1988) is not additive, the Rényi entropy Rényi (1970) is not of the trace form.

Violation of additivity cannot be motivated by the fact that “in reality, all subsystems are interacting” Beck (2002). Indeed, the additivity axiom is the conditional statement: If the systems are independent, then the entropy of the joint system equals the sum of the entropies of subsystems. Probability theory, even when studying whatever strongly dependent events, is based on such notions as independence, independent trials etc Kac (1957). Giving up these notions simply on the grounds that events in nature depend on each other is misleading.

In this paper we demonstrate how the description of both long and short tail distributions, growth of correlations etc can be achieved on the basis of the entropy approach, and without a violation of neither the additivity nor of the trace form requirements (however, with a violation of the concavity only for the description of cut tail distributions). Such a description becomes available only if one uses a one-parametric family of entropies introduced recently Gorban and Karlin . We establish analytic formulae for conditional maximizers of these entropies which makes operations within the present formalism almost as easy as in the case of a Gaussian distribution pertinent to the BGS entropy.

## II Additive trace-form entropies for Markov processes

The basic model we consider here is the finite Markov chain (finiteness and discreteness are by no means the crucial restriction, and are employed only in order to avoid the convergence questions). The time evolution of the probabilities $`p_i`$, where $`i`$ is the discrete label of the state, is given by master equation,

$$\dot{p}_i=\underset{j,ji}{}k_{ij}\left(\frac{p_j}{p_j^{}}\frac{p_i}{p_i^{}}\right),k_{ij}=k_{ji}0.$$
(2)
We consider only systems which allow for a positive equilibrium, $`p_i^{}>0`$ (for infinite systems, it is often advantageous to use unnormalized $`p^{}`$). We recall Gorban (1984); Gorban and Karlin  that, for each convex function of one variable, $`h(x)`$, one constructs the Lyapunov function $`H_h(p)`$ which does not increase on solutions to Eq. (2), where

$$H_h(p)=\underset{i}{}p_i^{}h(p_i/p_i^{}).$$
(3)
\[We consider below $`H_h`$-functions rather than entropy functions $`S_h=H_h`$.\]

Among the set of Lyapunov functions (3), there exists a one-parametric subset of additive Lyapunov functions, $`H_\alpha `$, $`0\alpha 1`$:

$`H_\alpha `$ $`=`$ $`{\displaystyle \underset{i}{}}p_i^{}h_\alpha (p_i/p_i^{}),`$
$`h_\alpha (x)`$ $`=`$ $`(1\alpha )x\mathrm{ln}x\alpha \mathrm{ln}x.`$ (4)
In particular,

$`H_0`$ $`=`$ $`{\displaystyle \underset{i}{}}p_i\mathrm{ln}(p_i/p_i^{}),`$
$`H_1`$ $`=`$ $`{\displaystyle \underset{i}{}}p_i^{}\mathrm{ln}(p_i/p_i^{}).`$
Additivity of functions $`H_\alpha `$ (4) is readily checked Gorban (1984); Gorban and Karlin : If $`p=p_{ij}=q_ir_j`$, and also if $`p^{}=p_{ij}^{}=q_i^{}r_j^{}`$, then

$$H_\alpha (p)=H_\alpha (q)+H_\alpha (r).$$

It can be demonstrated that the family (4) is unique (up to a constant factor): There are no other additive trace-form functions among Lyapunov functions (3) of master equation.

## III Solution to the maximum entropy problem

Since a factor in front of $`H_\alpha `$ is irrelevant, it proves convenient to use a different parameterization of the family (4),

$$H_\alpha =\underset{i}{}[p_i\mathrm{ln}(p_i/p_i^{})\alpha p_i^{}\mathrm{ln}(p_i/p_i^{})],$$
(5)
where $`\alpha 0`$, and where the case $`\alpha \mathrm{}`$ should be considered separately,

$$H_{\mathrm{}}=\underset{i}{}p_i^{}\mathrm{ln}(p/p_i^{}).$$
(6)
In order to address the construction of the quasi-equilibrium in a general setting, we assume the macroscopic variables $`M=m(p)`$, where $`M_s=_im_{si}p_i`$, and consider the problem (1) with $`S=H_\alpha `$. Solving this problem with the method of Lagrange multipliers, we find:

$$\frac{H_\alpha }{p_i}=\lambda _0+\underset{s}{}\lambda _sm_{si},$$
(7)
where Lagrange multiplier $`\lambda _0`$ corresponds to normalization, and $`\lambda _s`$ to the rest of the constraints. Let us denote $`\mathrm{\Lambda }_i`$ the right hand side of Eq. (7). With this, Eq. (7) may be written,

$$\mathrm{ln}(p_i/p_i^{})\alpha (p_i^{}/p_i)=\mathrm{\Lambda }_i.$$
(8)
Solution to an equation,

$$\mathrm{ln}q\alpha q^1=\mathrm{\Lambda },$$
(9)
may be written as follows:

$$q=e^\mathrm{\Lambda }e^{\mathrm{lm}\left(\alpha e^\mathrm{\Lambda }\right)},$$
(10)
where we have introduced notation $`\mathrm{lm}a`$ (modified logarithm) for the function which is the solution to the transcendent equation,

$$xe^x=a.$$

The function $`\mathrm{lm}`$ satisfies the following identities:

$`\mathrm{lm}a`$ $`=`$ $`\mathrm{ln}a\mathrm{ln}\mathrm{lm}a,`$ (11)
$`\mathrm{lm}a`$ $`=`$ $`\mathrm{ln}a\mathrm{ln}(\mathrm{ln}a\mathrm{ln}(\mathrm{ln}a\mathrm{ln}(\mathrm{}))\mathrm{}).`$ (12)
Identity (12) is the recurrent application of identity (11). A different representation of solution (10) reads:

$$q=\frac{\alpha }{\mathrm{lm}(\alpha e^\mathrm{\Lambda })}.$$
(13)
From the representation (10), the asymptotics at $`\alpha 0`$, and fixed $`\mathrm{\Lambda }`$, is obvious: $`qe^\mathrm{\Lambda }`$, and which corresponds to the usual Boltzmann distribution. On the other hand, representation (13) reveals the asymptotics at $`\mathrm{\Lambda }\mathrm{}`$:

$$q\frac{\alpha }{\mathrm{ln}\alpha +\mathrm{\Lambda }}.$$

For a symmetric distribution on the axis, and for $`\mathrm{\Lambda }=\lambda _0+\lambda _2x^2`$, the first of the limits just mentioned gives the Gaussian distribution, while the second limit gives the Cauchy distribution. The corresponding distribution function for the limiting case $`H_{\mathrm{}}`$ is simply the Cauchy distribution on the axis. Among non-symmetric Cauchy distributions of the form, $`p=(\lambda _0+\lambda _1x+\lambda _2x^2)^1`$, there are distinguished cases with a twice degenerated zero in the denominator: $`p=(\lambda (xa))^2`$. When one attempts to normalize this distribution by choosing a convergent sequence of functions, one gets a Dirac $`\delta `$-function, $`\delta (xa)`$ which can be interpreted as a microcanonic ensemble.

Thus, the quasi-equilibrium distribution has the form:

$$p=p^{}e^\mathrm{\Lambda }e^{\mathrm{lm}(\alpha e^\mathrm{\Lambda })}=\frac{\alpha p^{}}{\mathrm{lm}(\alpha e^\mathrm{\Lambda })}.$$
(14)
\[We have omitted indices of states in $`p`$, $`p^{}`$, and $`\mathrm{\Lambda }`$.\] Formula (14) is the main result of this paper.

It is also interesting to address the formal extension of the result (14) to negative $`\alpha `$. Function $`\mathrm{lm}a`$ is defined and is continuous for $`ae^1`$ ($`\mathrm{lm}a1`$). At $`ae^1`$, we have the limit, $`d\mathrm{lm}a/da\mathrm{}`$. If we formally extend, $`\mathrm{lm}a=\mathrm{}`$ for $`a<e^1`$, then Eq (14) is a distribution with “cut tail”. With this, there will be defined a non-zero ratio $`p/p^{}`$:

$$\mathrm{inf}\{p/p^{}|p0\}|\alpha |>0,$$
(15)
that is, either $`p|\alpha |p^{}`$, or $`p=0`$. This construction is similar to a Maxwell construction of a stretched spinodal (the cut at the inflection point), and not to the global maximum of the entropy. Whereas such constructions are always necessary when working with non-convex thermodynamic potentials, will not further discuss the case $`\alpha <0`$ in this paper.

## IV Quasi-equilibrium ensembles near the BGS limit

For the classical BGS entropy ($`\alpha =0`$), the quasi-equilibrium distribution has the form:

$$p=p^{}e^\mathrm{\Lambda },$$
(16)
where $`\mathrm{\Lambda }`$ is the corresponding gradient of the entropy at the quasi-equilibrium, expressed in terms of Lagrange multipliers. Let us study the quasi-equilibrium (14) for small $`\alpha `$. To the first order, we get:

$$p=p^{}\left(e^\mathrm{\Lambda }+\alpha \right)+o(\alpha ).$$
(17)
\[Note that, in this expansion, dependence of $`\mathrm{\Lambda }`$ on the values of the macroscopic variables $`M`$ is implicit. Explicit evaluation of this dependence requires, in addition, an expansion of $`\mathrm{\Lambda }`$ in terms of $`\alpha `$ which is used below when studying concrete examples.\]

Substituting equation (17) into the kinetic equation (Markov chain in the present context, into the Liouville equation in the context of particle’s dynamics, or, generally speaking, into the linear equation of the microscopic Markovian process), we easily see that the term $`\alpha p^{}`$ gives no contribution to the resulting quasi-equilibrium dynamics. Indeed, we first notice that the relation between the time derivative $`\dot{p}`$ with the Lagrange multipliers is the same, as for the classical Boltzmann’s distribution (16): If $`L`$ is the linear operator of Markovian dynamics, $`\dot{p}=Lp`$, then, substituting for $`p`$ on the right hand side of this equation the expression (17), and using linearity, we get

$$L\left(p^{}\left(e^\mathrm{\Lambda }+\alpha \right)\right)=L\left(p^{}e^\mathrm{\Lambda }\right).$$

Furthermore, defining the shifted macroscopic variables, $`M_\alpha =m(p\alpha p^{})`$, we find that for the classical quasi-equilibrium dynamic equation, $`dM/dt=m(Lp(M))`$, where $`Lp(M)`$ is the microscopic vector field evaluated at the classical quasi-equilibrium states $`p(M)=p^{}\mathrm{exp}(\mathrm{\Lambda }(M))`$ is affected only by a shift $`MM_\alpha `$, to the first order in $`\alpha `$. In other words, the quasi-equilibrium dynamics of the ensemble (14) is driven by the classical dynamics resulting from the BGS entropy and Boltzmann distributions (16) to the first order in $`\alpha `$.

In order to compute the quasi-equilibrium to second order in $`\alpha `$, we must use the expansion of $`\mathrm{lm}a`$ to third order,

$$\mathrm{lm}a=aa^2+(3/2)a^3+o(a^3).$$

Then

$$p=p^{}\left(e^\mathrm{\Lambda }+\alpha \frac{1}{2}\alpha ^2e^\mathrm{\Lambda }\right)+o(\alpha ^2).$$
(18)
Further corrections can also be easily computed using higher-order terms in the expansion of the $`\mathrm{lm}`$. We now shall consider a specific example of the formula (18).

## V Example: Enhancement of particle’s correlations

In order to illustrate the effect of second order deviations from the BGS case, we apply Eq. (18) to the classical quasi-equilibrium defined by the one-particle configurational distribution function $`f_1(r)`$, where $`r`$ is position variable. Assuming, as usual, the equipartition for the reference equilibrium, $`p^{}=1/V^N`$, where $`V`$ is the volume of the system, and $`N`$ is the number of particles, we get $`e^\mathrm{\Lambda }=e^{\lambda _0}_{i=1}^N\mathrm{\Psi }(r_i)`$, where Lagrange multiplier $`\lambda _0`$ is responsible for normalization. Then the $`N`$-body quasi-equilibrium distribution function to second order in $`\alpha `$ reads,

$$V^Np=e^{\lambda _0}\underset{i=1}{\overset{N}{}}\mathrm{\Psi }(r_i)+\alpha \frac{\alpha ^2}{2e^{\lambda _0}_{i=1}^N\mathrm{\Psi }(r_i)}+o(\alpha ^2).$$
(19)
Our goal now is to compute the two-body configurational distribution function,

$$f_2(r,q)=N(N1)p(r,q,r_3,\mathrm{},r_N)𝑑r_3\mathrm{}𝑑r_N,$$

in the quasi-equilibrium (19). We recall that the classical result for the BGS entropy gives the uncorrelated two-body distribution, $`f_2(r,q)f_1(r)f_1(q)`$, which also corresponds to the limit ($`\alpha =0`$) of Eq. (19). Computation to the order $`\alpha ^2`$ requires expansion of Lagrange multipliers $`\lambda _0`$ and $`\mathrm{\Psi }`$ to the corresponding order. This computation is straightforward although tedious, thus we give here only the final result: The two-body quasi-equilibrium configurational distribution function $`f_2`$ reads:

$$\frac{N}{N1}f_2(r,q)=(1+\alpha +\alpha ^2)\stackrel{~}{f}_1(r)\stackrel{~}{f}_1(q)+\alpha n^2\underset{¯}{\frac{\alpha ^2}{2}n^2B^N\phi _1(r)\phi _1(q)}+o(\alpha ^2),$$
(20)
where $`n=N/V`$ is the average number density, and where we have introduced notation,

$`\stackrel{~}{f}_1(r)`$ $`=`$ $`f_1(r)\alpha n,`$ (21)
$`\phi _1(r)`$ $`=`$ $`{\displaystyle \frac{f_1(r)}{n}}{\displaystyle \frac{n}{Bf_1(r)}},`$ (22)
$`B`$ $`=`$ $`{\displaystyle \frac{1}{V}}{\displaystyle _V}{\displaystyle \frac{n}{f_1(r)}}𝑑r.`$ (23)
It is readily checked that the result (20) gives $`f_2=(N1)N^1f_1f_1`$ at $`\alpha =0`$ which is identical with the classical uncorrelated pair distribution with correct normalization Bugaenko et al. (1991).

The first two terms in Eq. (20) amount again to the uncorrelated state with homogeneously shifted one-particle distributions ($`\stackrel{~}{f}_1`$ (21) instead of $`f_1`$, which amounts to a homogeneous subtraction of the average density times $`\alpha `$). The underlined term (of the order of $`\alpha ^2`$), is the contribution responsible for correlations due to the use of the non-classical entropy. It also has a form of a product, but not of the distribution functions, rather, of functions of one variable (22). In order to see the effect of this term more explicitly, we assume

$$f_1(r)=n(1+\zeta (r)N^{1/2}),$$
(24)
where $`\zeta `$ is a function with zero average, and finite amplitude, $`\zeta =0`$, $`\zeta ^2=\sigma ^2`$, where we have introduced notation for averaging over the volume, $`h=V^1_Vh𝑑r`$. Assuming large (but finite) number of particles, we find to the leading order in $`N`$:

$$B=1+\sigma ^2N^1+o(N^1),B^N=e^{\sigma ^2}+o(1).$$

Thus,

$$\frac{N}{N1}f_2(r,q)(1+\alpha +\alpha ^2)\stackrel{~}{f}_1(r)\stackrel{~}{f}_1(q)+\alpha n^22\alpha ^2n^2\sigma ^2e^{\sigma ^2}N^1\theta (r)\theta (q),$$
(25)
where we have denoted $`\theta =\sigma ^1\zeta `$, $`\theta ^2=1`$. This correlation is negative once the sign of the deviations from the homogeneity at points $`r`$ and $`q`$ are the same, and positive if these deviations have the opposite signs.

## VI Conclusion

Once a classical statistical system is out of the thermodynamic limit, the exclusive character of the Boltzmann-Gibbs-Shannon entropy is fading away, and classical ensembles are not equivalent anymore. Whereas using the microcanonical ensemble for any description of finite systems may be most appropriate, this route is very complicated, at least from a computational standpoint. For that reason, seeking an entropic description of effects of finiteness is a relevant option.

We stress it once again, that the one-parametric family $`H_\alpha `$, Eq. (4) and (5), is the unique generalization of the classical Boltzmann-Gibbs-Shannon entropy consistent with the additivity and the trace-form requirements simultaneously. It is reasonable therefore to study its applicability to a description of statistical systems out of the strict thermodynamic limit. The main result of this paper is the analytical description of the quasi-equilibria for this family of the entropy functions. We have demonstrated that the solutions to the entropy maximization problems are accessible in a fairly simple way, and which amounts to studying a function of one variable, $`\mathrm{lm}a`$. This makes studies of the non-classical ensembles described herein relatively uncomplicated, especially in the vicinity of the classical BGS solutions, where we expect, in the first place, the theory to be meaningful. Eventually, predictions can be compared in molecular dynamics simulations by making the size of the system smaller, and/or the number of particles smaller. This is left for a future work.


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# Large mixing angle oscillations as a probe of the deep solar interior

## 1 Introduction

Current solar (Ahmad et al., 2002a, b; Fukuda et al., 2002; Cleveland et al., 1998; Abdurashitov et al., 2002; Kirsten, 2002) and atmospheric (Fukuda et al., 1998) neutrino data give compelling evidence that neutrino conversions take place. For the simplest case of oscillations, the relevant parameters are two mass-squared differences $`\mathrm{\Delta }m_{\mathrm{sol}}^2`$ and $`\mathrm{\Delta }m_{\mathrm{atm}}^2`$, three angles $`\theta _{12}`$, $`\theta _{23}`$, $`\theta _{13}`$ plus a number of CP violating phases (Schechter & Valle, 1980). One knows fairly well now that $`\theta _{23}`$ is nearly maximal (from atmospheric data) and that the preferred solar solution for $`\theta _{12}`$ is the so-called large mixing angle (LMA) solution (Gonzalez-Garcia et al., 2000), while the third angle $`\theta _{13}`$ is strongly constrained by the result of reactor experiments (Apollonio et al., 1999). The CP phases are completely unknown at present. A recent analysis of solar and atmospheric data in terms of neutrino oscillations is given in Maltoni et al. (2002a), and finds the currently-favored LMA solution of the solar neutrino problem has

$$\mathrm{tan}^2\theta =0.46,\mathrm{\Delta }m^2=6.6\times 10^5\text{eV}^2$$
(1)
and corresponds to oscillations into active neutrinos. Other recent analyses of solar data can be found in: Fogli et al. (2002); Bahcall, Gonzalez-Garcia & Pena-Garay (2002); Bandyopadhyay et al. (2002a, b); Barger et al. (2002); de Holanda & Smirnov (2002); Creminelli, Signorelli & Strumia (2001).

The recent results from the KamLAND reactor experiment (Eguchi et al., 2002) have brought neutrino physics to a new stage. For the first time the solar neutrino anomaly has been probed using terrestrial neutrino sources. This is fundamental for two reasons. First, among the various proposed solutions of the solar neutrino problem, such as the possibility of neutrino spin-flavor-precession (Schechter & Valle, 1981; Akhmedov, 1988; Lim & Marciano, 1988; Miranda et al., 2001a, b; Barranco et al., 2002), or non-standard neutrino matter interactions (Guzzo et al., 2001), which may arise in models of neutrino mass (Mohapatra & Valle, 1986; Hall, Kostelecky, & Raby, 1986), it singles out a unique “oscillation-type” solution: the LMA MSW solution. Second, it brings to fruition one of the initial motivations for studying solar neutrinos in the first place (Bahcall, 1989): the use of solar neutrinos to infer the equilibrium properties of the solar core.

In this article we make the following points:

* We show how the determination of neutrino oscillation parameters from a combined fit of KamLAND and solar data shows a strong dependence on the magnitude of solar density fluctuations.
* We show that the fact that the KamLAND results largely support LMA neutrino oscillations, can be used to provide new information about fluctuations in the solar core on much shorter scales than those which existing constraints (like helioseismology) can presently probe.
* We propose a physical process which could arise in the core, that may produce fluctuations on the scales to which solar neutrinos are sensitive.

## 2 Effect of Fluctuations on Neutrino Propagation

The evolution of solar neutrinos in the presence of a fluctuating solar matter density has been considered previously by Balantekin, Fetter, & Loreti (1996); Bamert, Burgess, & Michaud (1997); Nunokawa et al. (1996); Burgess & Michaud (1996). In a nutshell, these studies show that neutrino oscillations in the Sun can be influenced by density fluctuations provided that two conditions are satisfied at the position of the MSW oscillation (Wolfenstein, 1977; Mikheev & Smirnov, 1985): ($`i`$) The fluctuation’s correlation length, $`L_0`$, is comparable to the local neutrino oscillation length, $`L_{\mathrm{osc}}100`$ km and, ($`ii`$) the fluctuation’s amplitude, $`\xi `$, is at least roughly 1%. These conclusions are summarized in Fig. 1, where we show how the electron-neutrino survival probability depends on the fluctuation amplitude, $`\xi `$, given optimal choices for $`L_0=100`$ km and neutrino oscillation parameters fixed at the best fit in Eq. (1).

These early estimates can now be sharpened in view of our better understanding of neutrino-oscillation parameters. To illustrate this we have performed a global analysis of the solar data, including radiochemical experiments (Chlorine, Gallex-GNO and SAGE) as well as the latest SNO data in the form of 17 (day) + 17 (night) recoil energy bins (which include CC, ES and NC contributions, see Maltoni et al. (2002a)(Ahmad et al., 2002a, b), the Super-Kamiokande spectra in the form of 44 bins (Fukuda et al., 2002) and the KamLAND rates and spectra given in Eguchi et al. (2002).

The combined analysis of KamLAND and solar neutrino data with a fluctuating solar medium depends on four parameters: the two neutrino oscillation parameters $`\mathrm{\Delta }m^2`$ and $`\mathrm{tan}^2\theta `$ and the two parameters $`\xi `$ and $`L_0`$ characterizing solar noise. In what follows we present the results of two different analyses. First we display the allowed neutrino oscillation parameters for given assumption about the solar noise parameters. Later we present the limits on solar noise parameters for given assumptions about the solar neutrino oscillation parameters.

## 3 Constraints on Solar Noise

The sensitivity of the neutrino signal to the solar density fluctuations is shown in Fig. 2. The regions denote the bounds on $`\xi `$ as a function of the correlation length $`L_0`$ at different confidence levels for 2 d.o.f..

Taking into account only the current solar neutrino data as in (Maltoni et al., 2002a) with the neutrino oscillation parameters in the region $`\mathrm{\Delta }m^2=10^6÷10^3\text{eV}^2`$ and $`\mathrm{tan}^2\theta =0.1÷1`$, we have found a very weak bound on the noise. For $`L_0<100`$ km or large $`L_0>300`$ km there is essentially no constraint. Only for intermediate $`L_0`$ values inside the region $`100`$ km $`<L_0<300`$ km we find that $`\xi <8\%`$ at 90% C.L..

In contrast, the inclusion of the KamLAND reactor data constrains the level of the solar density noise, irrespective of the values of neutrino oscillation parameters in the above region. The increased sensitivity on the solar density noise parameters found in the global analyses of solar + KamLAND data is seen in the left panel of Fig. 2. If the solar neutrino parameters were known with higher accuracy one could use them to probe the solar noise level with even better sensitivity. For example, fixing the neutrino oscillation parameters at the current global solar + KamLAND best-fit LMA point given in Maltoni et al. (2002b), yields the bound given in the right panel of Fig. 2.

Another way to present the global analysis of solar+KamLAND results is illustrated in Fig. 3. Here we display the minimal $`\chi ^2`$ versus noise amplitude before and after KamLAND, irrespective of neutrino parameters. All in all, for a density fluctuation scale $`L_0`$ of 100 km or so, one finds from this figure that the current limit to the noise amplitude is about 3% at 95% C.L.. Note that these bounds follow from the neutrino data themselves, no helioseismological argument can at present rule out their existence.

## 4 Effect of Fluctuations on Neutrino Parameter Determination

Conversely, for given assumptions on the solar noise parameters, the combined solar and KamLAND data can be used to determine the allowed region of neutrino mixing parameters, as shown in Fig. 4. First we give, in the left panel, the allowed LMA-MSW region for a smooth solar density profile (noiseless case), from Maltoni et al. (2002a). The effect of the noise is shown in the right panel, where we have fixed the spatial scale of fluctuation at its optimal value $`L_0=100`$ km and left the noise magnitude free. One sees that, taking into account solar neutrino data alone the allowed region of neutrino oscillation parameters becomes bigger. As seen from the right panel, the inclusion of KamLAND data implies the existence of a new region with substantially lower $`\mathrm{\Delta }m^2`$ values, around $`\mathrm{\Delta }m^2=2\times 10^5\text{eV}^2`$, and somewhat lower $`\mathrm{tan}^2\theta `$ around $`\mathrm{tan}^2\theta =0.25`$. This new region is present even at 90% C.L. with 2 d.o.f.. One finds that the global best fit point for neutrino parameters at $`\xi =8\%`$ noise level and $`L_0=100`$ km becomes $`\mathrm{\Delta }m^2=2\times 10^5\text{eV}^2`$ and $`\mathrm{tan}^2\theta =0.25`$, a region excluded by the standard KamLAND + solar neutrino data analysis without noise. This illustrates how a precise knowledge of the solar interior (the solar noise level) is required in order to sharpen the determination of neutrino oscillation parameters.

Two objections were believed to limit this kind of analysis. First, on the observational side, the success of helioseismology seemed to preclude the existence of fluctuation amplitudes larger than 1% in size. Second, on the theoretical side, no known physics of the solar core could generate fluctuations large enough to be detected. Of these two, the first is the more serious, since our inability to guess a source of fluctuations in such a complicated environment is much less worrying than is a potential conflict with helioseismic data. Nonetheless, in the remainder of this letter we argue why neither of these objections can rule out the possibility of having large enough density fluctuations without undergoing more careful scrutiny.

## 5 Helioseismic Bounds and Fluctuation Mechanism

Helioseismology (Castellani et al., 1997; Christensen-Dalsgaard, 2002) is rightfully celebrated as a precision tool for studying the inner properties of the Sun. Careful measurements have provided precise frequencies for numerous oscillation modes, and these may be compared with calculations of these frequencies given assumed density and temperature profiles for the solar interior. Constraints on solar properties arise because careful comparison between theory and measurements gives agreement only if the assumed profiles are within roughly 1% of the predictions of the best solar models.

For the present purposes, the weak link in this train of argument lies in the details of the inversion process which obtains the solar density profile given an observed spectrum of helioseismic frequencies. This inversion is only possible if certain smoothness assumptions are made about solar properties, due to the inevitable uncertainties which arise in the observed solar helioseismic oscillation pattern. As a result helioseismology severely constrains the existence of density fluctuations, but only those which vary over very long scales $``$ 1000 km (Castellani et al., 1997; Christensen-Dalsgaard, 2002). In particular, the measured spectrum of helioseismic waves is largely insensitive to the existence of density variations whose wavelength is short enough – on scales close to $`L_{\mathrm{osc}}100`$ km, deep within the solar core – to be of interest for neutrino oscillations. In particular, we claim that such density variations with amplitudes as large as 10% cannot yet be ruled out by helioseismic data.

### Fluctuation Mechanism

A mechanism which might produce density variations of the required amplitude and correlation length arises once helioseismology is reconsidered in the presence of magnetic fields, which are normally neglected in helioseismic analyses (Couvidat, Turck-Chieze, & Kosovichev, 2002). Generally, the neglect of magnetic fields in helioseismology is very reasonable since the expected magnetic field energy densities, $`B^2/8\pi `$, are much smaller than are gas pressures and other relevant energies.

In (Burgess et al., 2003) we study helioseismic waves in the Sun, and find, contrary to naive expectations, that reasonable magnetic fields in the radiative zone (Boruta, 1996; Parker, 1979) can appreciably affect the profiles of helioseismic $`g`$-modes as a function of solar depth. In particular, density profiles due to these waves tend to form spikes at specific radii within the Sun, corresponding to radii where the frequencies of magnetic Alfvén modes cross those of buoyancy-driven ($`g`$-type) gravity modes. Due to this resonance, energy initially in $`g`$-modes is directly pumped into the Alfvén waves, causing an amplification of the density profiles in the vicinity of the resonant radius. This amplification continues until it is balanced by dissipation, resulting in an unexpectedly large density variation at the resonant radii. Furthermore, these level crossings only occur with $`g`$-modes, and so typically occur deep within the solar radiative zone. They also do not affect substantially the observed $`p`$-modes, which makes it unlikely that these resonances alter standard analyses of helioseismic data (which ignore solar magnetic fields), in any significant way.

Fig. 5 plots the positions of the Alfvén/$`g`$-mode resonant layers as a function of an integer mode label $`n`$, for various values of a hypothetical magnetic field. What this figure shows is that there are very many such level crossings, whose position varies most quickly with radius within the Sun near the solar center. The superposition of several different modes results in a series of relatively sharp spikes in the radial density profile at the radii where these resonances take place. From the point of view of exiting neutrinos, passage through these successive helioseismic resonances mimics the passage through a noisy environment whose correlation length is the spacing between the density spikes.

In (Burgess et al., 2003) we make several estimates of the size of these waves in the Sun. Fig. 6 shows how the spacing between the spikes varies as a function of their position within the Sun. Note that, while typically the width of the spikes is comparable to their separation, and therefore causes important effects in neutrino propagation, it is however considerably narrower than characteristic g-waves. As a result we find that the energy cost of producing them with amplitudes as large as 10% can be much less than the prohibitively large values which were required to obtain similar amplitudes for g-waves alone (Bamert, Burgess, & Michaud, 1997). It is remarkable that the position at which this spacing is close to 100 km lies near $`r=0.12R_{}`$ for a very wide range of magnetic fields. On the other hand, we have observed (Burgess et al., 2003) that, for magnetic fields which are of order 10 kG, the spacing of resonances is near 100 km for a very wide range of radii – including the neutrino resonance region, $`r0.3R_{}`$.

Are such large radiative-zone magnetic fields possible? Very little is directly known about magnetic field strengths within the radiative zone. The only generally-applicable bound there is due to Chandrasekar, and states that the magnetic field energy must be less than the gravitational binding energy: $`B^2/8\pi <GM_{}^2/R_{}^4`$, or $`B<10^8`$ G. A stronger bound is also possible if one assumes the solar magnetic field to be a relic of the primordial field of the collapsing gas cloud from which the Sun formed. In this case it has been argued that central fields cannot exceed around 30 G (Boruta, 1996). (Still stronger limits, $`B<10^3`$ G, are possible (Mestel & Weiss, 1987) if the solar core should be rapidly rotating, as is sometimes proposed.) Since the initial origin of the central magnetic field is unclear, we believe any magnetic field up to the Chandrasekar bound should be entertained.

The above mechanism has many of the features required to produce density fluctuations in the Sun which may be relevant to the analysis of solar neutrino data. Although much more study is required to establish whether these resonances really occur and affect neutrinos, we believe their potential existence substantially reinforces the general motivation for using neutrino oscillations to directly probe short-wavelength density fluctuations deep within the solar core.

## 6 Summary and conclusion

We have re-examined the sensitivity of solar neutrino oscillations to fluctuations in the solar density profile, using the best current estimates of neutrino properties, especially the new reactor data from KamLAND. Our results show that the measurement of neutrino properties in the latter experiment provides new information about fluctuations in the solar environment on scales to which standard helioseismic constraints are largely insensitive. Conversely we have seen how the determination of solar neutrino parameters from a fit of the data in the case of a noisy Sun differ from the quiet Sun case. We have also argued that a resonance between helioseismic and Alfvén waves can provide a physical origin for such fluctuations and, if so, neutrino-oscillation measurements could be used to constrain the size of magnetic fields deep within the solar radiative zone.

This work was supported by Spanish grants BFM2002-00345, by the European Commission RTN network HPRN-CT-2000-00148, by the European Science Foundation network grant N. 86, by Iberdrola Foundation (VBS) and by INTAS grant YSF 2001/2-148 and MECD grant SB2000-0464 (TIR). C.B.’s research is supported by grants from NSERC (Canada) and FCAR (Quebec). M.M. is supported by contract HPMF-CT-2000-01008. VBS, NSD and TIR were partially supported by the RFBR grant 00-02-16271. M.A.T. was supported by the MECD fellowship AP2000-1953.


text:
# Energy density and localization of particles

## Abstract

We consider the use of the energy density for describing a localization of relativistic particles. This method is consistent with the causality requirements. The related positive operator valued measure is presented. The probability distributions for one particle states are given explicitly.

The concept of particle localization has been raising intriguing questions almost from the onset of the relativistic quantum theory. On the one hand, while there is a broad consensus on what the localization formalism should be and how it can be used, the formalism itself is still incomplete. Different authors propose different quantities to describe localization. On the other hand, detection events are the experimental basis of particle physics, a notion of local observables is a cornerstone of the algebraic field theory ha  of and the coincidence analysis plays an important role in the general quantum field theory ha ; qft:b  and quantum optics mw95 . Moreover, the very concept of particles takes somewhat a ‘nebulous character’ bd  in the field theory in a curved spacetime. A way to substantiate the notion of particles and to reconcile it with the local framework of quantum field theory lies in the analysis of the (model) detectors’ excitations bd ; wa:q . Additional motivation for deeper understanding of localization comes from the relativistic quantum information theory pt03 . Usually information is encoded into discrete degrees of freedom, but its processing and retrieval are performed in certain places in space and at certain intervals in time. They are localized, so there should be a way to describe this localization.

The origins of the problem can be traced to the fact that not only is there no spacetime localization operator wi62 , but also no unique spatial position operator. Moreover, the spatial position operator does not exist for massless particles with the spin larger than $`\frac{1}{2}`$. Even when it does exist, there may be no probability current, or causality problems are present wi62 ; nw49 ; hg74 ; ali98 .

In this Letter we investigate the possibility of particle’s localization by means of its energy density, taking as an example a free scalar boson field. We give an explicit construction of the positive operator valued measure (POVM) that describes a localization and derive resulting probability distributions. The limitation of this approach are discussed in the last part of the Letter. We work in the Minkowski spacetime, and set $`g^{00}=+1`$ and $`\mathrm{}=c=1`$.

It is known that particles cannot be confined into a volume with a typical dimension smaller than

$$\sqrt[3]{\mathrm{\Delta }}>\frac{1}{E},$$
(1)
where $`E`$ is particle’s expected energy lan . Therefore, what is actually used is not an operator and its generalized eigenstates, but a projection valued measure that is associated with it.

At least some of the localization problems can be solved if ‘observables’ and their spectral measures are abandoned for the generalized measurements that are described by POVMs ali98 ; bu99 . A POVM constitutes a non-orthogonal decomposition of the identity by means of positive operators povm . It is the most general method to associate probability distributions with density operators in quantum theory. Nevertheless, some open questions still remain and it is not easy to derive explicit expressions from the general principles of covariance, causality, etc. bu99 ; bu01 .

Problems with position operators and POVMs have led to the construction of various alternative densities and currents. One of the popular approaches is to use the energy density, i.e., an expectation value of the renormalized stress-energy tensor $`T_{00}(𝐱,t)=(𝐱,t)`$. Here $`T_{\mu \nu }`$ is a stress-energy tensor, the Hamiltonian is $`H=d^3𝐱`$ and in the Minkowski spacetime without additional boundary conditions the renormalization is achieved by normal ordering.

Consider a one-particle state

$$|\mathrm{\Psi }=𝑑\mu (p)\psi (𝐩)|𝐩,d\mu (p)=\frac{d^3𝐩}{(2\pi )^32p^0},$$
(2)
where $`p^0=E(𝐩)=\sqrt{m^2+𝐩^2}`$, $`𝐩|𝐪=(2\pi )^3(2p^0)\delta (𝐩𝐪)`$, and $`𝑑\mu (p)|\psi |^2=1`$. The inner product of two states is calculated as the inner product of their wave functions in the momentum representation,

$$\mathrm{\Psi }|\mathrm{\Phi }=𝑑\mu (p)\psi ^{}(𝐩)\varphi (𝐩).$$
(3)
A wave function in the configuration space is defined by a generalized Fourier transform of $`\psi (𝐩)`$ as

$$\psi (𝐱,t)=𝑑\mu (p)\psi (𝐩)e^{i(𝐩𝐱Et)}.$$
(4)
It is a well-known textbook fact that only momentum space wave function has a probability interpretation. A construction of Newton and Wigner nw49 , which introduces a new wave function ha

$$\psi ^{NW}(𝐩)=\sqrt{2p^0}\psi (𝐩),$$
(5)
is only a partial remedy. It could not be incorporated into a continuity equation, ali98 ; bk01 . If $`|\psi ^{NW}(𝐱,t)|^2`$ is taken to be a spatial probability distribution then there are states that violate causality ru87  in the spirit of the Hegerfeldt’s theorem that will be described below hg74 .

Energy density is free from these deficiencies. For a state $`|\mathrm{\Psi }`$, it is

$`E(𝐱,t)=\mathrm{\Psi }|T_{00}(𝐱,t)|\mathrm{\Psi }`$
$`=|\psi (𝐱,t)|^2+|_t\psi (𝐱,t)|^2+m^2|\psi (𝐱,t)|^2.`$ (6)
Lorentz transformation properties are built into this quantity by its definition, and it is positive. Let us consider possible causality violations. The Hegerfeldt’s theorem in its strongest version proves a superluminal speed for an exponentially localized particle. If the probability of finding it outside a sphere of radius $`R`$ is bounded by

$$\mathrm{Prob}_R<C^2\mathrm{exp}(2\gamma R),$$
(7)
where $`C`$ is some constant and $`\gamma >m`$, then the state will spread faster than light. However, it was shown by Barat and Kimball bk01  that no physical state can satisfy this bound. If $`E(𝐱,t)`$ satisfies it, then both $`|\psi (𝐱,t)|`$ and $`|_t\psi (𝐱,t)|`$ are bounded by $`C\mathrm{exp}(\gamma R)`$. It implies that both $`\psi (𝐩)`$ and $`\psi (𝐩)/E(𝐩)`$ are analytic functions in the strip of the complex plane that is bounded by at least $`|\mathrm{Im}(𝐩)|m`$, which is inconsistent with the branch cuts in $`E(𝐩)`$ at $`|𝐩|=\pm im`$. Therefore, the energy density cannot be ‘localized’ enough to violate causality.

Probability to find a particle in the spatial region $`\mathrm{\Delta }`$ that is centered at the point $`𝐱`$ may be considered a normalized energy density

$$P_\mathrm{\Delta }(𝐱,t)=_\mathrm{\Delta }\frac{E(𝐱,t)}{\mathrm{\Psi }|H|\mathrm{\Psi }}d^3𝐱.$$
(8)
This quantity still cannot be taken as a probability, because it is inconsistent with linearity of the quantum theory. Consider a state $`\rho `$ which is a mixture of two pure states $`|\mathrm{\Psi }_1`$ and $`|\mathrm{\Psi }_2`$,

$$\rho =\alpha \rho _1+(1\alpha )\rho _2.$$
(9)
According to Eq. (8) probability densities for the states $`\rho _i=|\mathrm{\Psi }_i\mathrm{\Psi }_i|`$ are

$$p_i(𝐱,t)=\frac{\mathrm{\Psi }_i|(𝐱,t)|\mathrm{\Psi }_i}{\mathrm{\Psi }_i|H|\mathrm{\Psi }_i}=\frac{\mathrm{tr}\rho _i(𝐱,t)}{\mathrm{tr}\rho _iH}.$$
(10)
It is well-known that the probability domain is convex (see, e.g., qft:b ; pt98l ). Therefore,

$$p_\rho (𝐱,t)=\alpha p_1(𝐱,t)+(1\alpha )p_2(𝐱,t).$$
(11)
On the other hand,

$`p_\rho (𝐱,t)`$ $`=`$ $`{\displaystyle \frac{\mathrm{tr}\rho (𝐱,t)}{\mathrm{tr}\rho H}}`$ (12)
$`=`$ $`{\displaystyle \frac{\alpha \mathrm{tr}\rho _1(𝐱,t)+(1\alpha )\mathrm{tr}\rho _2(𝐱,t)}{\alpha \mathrm{tr}\rho _1H+(1\alpha )\mathrm{tr}\rho _2H}},`$
and these two expressions are generally different.

We can trace the difficulty to the fact that the most general way to obtain probabilities from density operators is by the means of POVM, where a normalization of probability follows from the normalization of a measure. A ‘manual’ normalization, as in Eq. (8) brings the nonlinearity that is revealed in Eq. (12). However, it is easy to find a remedy. Since Hamiltonian densities commute for spacelike separated points,

$$[(x),(x^{})]=0,(xx^{})^20$$
(13)
the Hamiltonian commutes with the Hamiltonian density at each point. Therefore, we can construct a POVM element as

$$A(𝐱,t)=H^{1/2}(𝐱,t)H^{1/2}.$$
(14)
This formal expression glosses over a number of technical points. First, $`H^1`$ is ill-defined. However, its action is well defined when we restrict the Hamiltonian to the non-vacuum states. We also face a serious problem in that while $`(𝐱,t)`$ is positive when restricted to the one-particle states, it is not generally so. We address this issue at the end of this Letter.

Calculation $`\mathrm{\Psi }|A(𝐱,t)|\mathrm{\Psi }`$ leads to the result which is similar to the energy density from Eq. (6)

$`p(𝐱,t)=\mathrm{\Psi }|A(𝐱,t)|\mathrm{\Psi }`$
$`=|\stackrel{~}{\psi }(𝐱,t)|^2+|_t\stackrel{~}{\psi }(𝐱,t)|^2+m^2|\stackrel{~}{\psi }(𝐱,t)|^2,`$ (15)
where an additional $`E^{1/2}`$ factor is added to $`\psi (𝐩)`$,

$$\stackrel{~}{\psi }(𝐩)=\frac{\psi (𝐩)}{\sqrt{E(𝐩)}},$$
(16)
and

$$\stackrel{~}{\psi }(𝐱,t)=𝑑\mu (p)\stackrel{~}{\psi }(𝐩)e^{i(𝐩𝐱Et)}.$$
(17)
Working in the momentum space representation, it is easy to see that indeed

$$p(𝐱,t)d^3𝐱=1.$$
(18)
The arguments of Barat and Kimball for the energy density are equally well applied to our probability distribution $`p`$, so Hegerfeldt’s theorem does not present a paradox. Operators $`A(𝐱,t)`$ have another nice trait: local commutativity, which is a desired property for a localization POV measures bu99 . Since we work at the fixed time, two spatially separated regions $`\mathrm{\Delta }_1`$ and $`\mathrm{\Delta }_2`$, $`\mathrm{\Delta }_1\mathrm{\Delta }_2=\mathrm{}`$ are mutually spacelike. We define a POVM that gives a probability for a particle to be localized at the spatial region $`\mathrm{\Delta }_i`$ as

$$A(\mathrm{\Delta }_i,t)=_{\mathrm{\Delta }_i}H^{1/2}(𝐱,t)H^{1/2}d^3𝐱.$$
(19)
Then Eq. (13) ensures that

$$[A(\mathrm{\Delta }_1,t),A(\mathrm{\Delta }_2,t)]=0$$
(20)
It is interesting to note that while $`\stackrel{~}{\psi }(𝐩)=2^{1/2}E(𝐩)^1\psi ^{NW}(𝐩)`$, its position representation is used in a different manner. Moreover, for the states with a well-defined energy, $`\mathrm{\Delta }E/E1`$, the ‘correct’ result of Eq. (14) and the ‘wrong’ one of Eq. (8), augmented with the prescription of Eq. (11) to handle mixed states give nearly identical probability distributions.

The POVM of Eq. (19) satisfies the standard list of requirements for localization operators bu99  and solves a problem of localization in one-particle theory. However, the notion of localization that is based on the energy density cannot have a universal validity. There is no probability density ‘in general’, but only a probability density that is related to a specific detection scheme.

A simple example when it runs afool is the Unruh effect bd ; wa:q ; ueff . An accelerated detector that moves in the Minkowski vacuum responds as an inertial detector would if immersed into a thermal bath of the temperature

$$T=a/(2\pi k_B),$$
(21)
where $`k_B`$ is Boltzmann’s constant and $`a`$ the proper acceleration. A perturbative derivation of this result is supported by the Green’s function analysis. Green functions for the accelerated detector are identical with the thermal Green functions of the inertial one at the temperature $`T`$. However, the expectation of the renormalized stress-energy tensor is zero in both inertial and accelerated frames.

In a more complicated settings a question of positivity becomes acute. Classical energy density is always positive, which is to say that the stress-energy tensor for scalar field satisfies the weak energy condition (WEC) $`T_{\mu \nu }u^\mu u^\nu 0`$, where $`u^\mu `$ is a causal vector. In the framework of general quantum field theory ha ; qft:b  it is impossible. There are states $`|\mathrm{{\rm Y}}`$ that violate WEC, namely $`\mathrm{{\rm Y}}|T_{\mu \nu }u^\mu u^\nu |\mathrm{{\rm Y}}0`$ holds nc65 , where $`T_{\mu \nu }`$ now is a renormalized stress energy operator. For example, squeezed states of electromagnetic mw95  or scalar field have negative energy densities sq ; f01 . It is known that even if WEC is violated the average WEC

$$_{\mathrm{}}^{\mathrm{}}T_{\mu \nu }u^\mu u^\nu 𝑑\tau 0,$$
(22)
still holds when the integral is taken over the world line of a geodesic observer (inertial observer in the Minkowski spacetime) tip . There are also more stringent quantum inequalities that limit the amount of the WEC violation. Instead of infinite time interval they deal with a sampling that is described by a function with a typical width $`t_0`$ f01 . Behaviour of fields subjected to boundary conditions is more complicated, but similar constraints exist also in these cases f01 . To our ends we need the analogous inequalities to hold for a spatial averaging. This is, however, impossible. A class of quantum states was constructed for a massless, minimally coupled free scalar field (superposition of the vacuum and multi-mode two-particle states). These states can produce an arbitrarily large amount of negative energy in a given finite region of space at a fixed time f02 . In this and similar cases the spatial averaging over part of a constant time surface does not produce a positive quantity. Consequently, the probabilistic interpretation of the energy density fails.

It is a pleasure to thank Netanel Lindner and Asher Peres for useful discussions and their critical comments. This work is supported by a grant from the Technion Graduate School.


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# Towards New Half-Metallic Systems: Zinc-Blende Compounds of Transition Elements with N, P, As, Sb, S, Se, and Te

## I Introduction

The swiftly developing field of spin electronicsPrinz98  has provided strong motivation towards the construction of novel magnetic materials. Of particular interest are half-metals, i.e. compounds for which only the one spin direction presents a gap at the Fermi level $`E_F`$, while the other has a metallic character. Such behavior is present in various perovskite structures,Soulen98  in Heusler compounds,deGroot83  and in dilute magnetic semiconductors.Matsukura98  Lately it has been possible to grow binary CrAs in the zinc-blende (z-b) structure epitaxially on GaAs; this compound was found to be half metallic, both by experiment and by relevant calculations.Akinaga00  It has also the great advantage of a high Curie temperature $`T_C`$, around 400 K.Mizuguchi02b  Similar is the $`T_C`$ of ferromagnetic z-b CrSb.Zhao01  Moreover, the growth of nanoscale z-b MnAs dots on GaAs substratesOno02  has been achieved and CrAs/GaAs multilayers have been fabricated.Mizuguchi02  Evidently, the know-how on the construction of these materials, which perhaps can be viewed as the limiting cases of dilute magnetic semiconductors, is increasing, and they will possibly be at the center of interest of spintronics applications soon, since they combine half-metallicity, high Curie temperature, and coherent growth on semiconductor (SC) substrates.

The experimental work on these systems seems to lie ahead of the theoretical analysis. Pioneering calculations concerning the bulk or the surfaces have been reported,Akinaga00 ; Sanvito00 ; Shirai01 ; Continenza01 ; Zhao02 ; Galanakis02d ; Liu02  but there is still extensive work to be done. One matter to be discussed is the origin of the half-metallicity; another is the question whether half-metallicity is preserved at the surfaces; and a third, in view of the future possible growth of similar compounds based on different SC or transition metals, is the theoretical prediction of the cases where half-metallicity can manifest itself, in order to serve as a helpful guideline to where future experiments can focus. It is the purpose of this paper to address these three points by first-principles calculations.

The outline of the paper has as follows. In Section II we briefly describe our method of calculation. In Section III we address the question of the origin of the half-metallic behavior and discuss the electronic structure of the z-b compounds of transiton elements with $`sp`$ atoms; we examine only the ferromagnetic configuration in view of the conclusions of ShiraiShirai01  on VAs, CrAs, and MnAs. In Section IV we present the results of extensive systematic calculations for the z-b compounds of the form XY, with X=V, Cr, Mn, and Y=N, P, As, Sb, S, Se, Te, for various lattice constants in a ferromagnetic configuration, and we examine in which cases half-metallicity is present; we also present the calculated equilibrium lattice constants to obtain a feeling for the lattice mismatch if one would grow these compounds on semiconductors. In Section V we focus on the half-metallicity of transition metal terminated (001) surfaces. We conclude with a summary in Section VI.

## II Method of calculation

To perform the calculations, we have used the Vosko, Wilk and Nusair parameterizationVosko  for the local density approximation (LDA) of the exchange-correlation potential to solve the Kohn-Sham equations within the full-potential screened Korringa-Kohn-Rostoker (KKR) Green function method,Papanikolaou02  where the correct shape of the Wigner-Seitz cells is accounted for.Stefanou90  The scalar relativistic approximation was used, which takes into account the relativistic effects except that of spin-orbit coupling.Bluegel87  To calculate the charge density, we integrate along a contour on the complex energy plane, which extends from below the $`4s`$ states of the $`sp`$ atom up to the Fermi level, using 42 energy points. For the Brillouin zone (BZ) integration we have used a $`𝐤`$-space grid of 30$`\times `$30$`\times `$30 in the full BZ (752 $`𝐤`$-points in the irreducible wedge) for the bulk calculations and a $`𝐤_{}`$-space grid 30$`\times `$30 (256 $`𝐤_{}`$-points in the irreducible wedge) in the two-dimensional full BZ for the surface calculations. We have used a cutoff of $`\mathrm{}_{\mathrm{max}}=3`$ for the wavefuctions and Green functions. More details on the surface calculations are described in Ref. Galanakis02d, .

The z-b structure can be easily seen to fit on a bcc lattice, by occupying only half of the sites with the two kinds of atoms and leaving the other half as voids. Viewed in this way, the consecutive lattice sites of bcc in the cubic diagonal are occupied by Ga, As, Void1, Void2 (in the case of e.g. GaAs). This is useful for the KKR method because all empty space of the quite open z-b structure is taken into account.

We must also say a few words about state-counting with the KKR method. The charge is found by adding the partial contributions of $`s`$, $`p`$, $`d`$, and $`f`$ electrons (if a cutoff of $`\mathrm{}_{\mathrm{max}}=3`$ is used). In this way one ignores the contribution to the wavefunction of higher angular momenta, which, although very small, is nonzero. This has a negligible effect for calculations in a metal, where the missing (or extra) charge is regained by a very small readjustment of the Fermi level $`E_F`$. However, if there is a band gap at $`E_F`$, one finds the charge to deviate slightly from the integer value it should have by state-counting. As a consequence for half metals, altough the densitiy of states (DOS) and the inspection of the bands show clearly that $`E_F`$ lies within the gap for minority spin, and hence the magnetic moment per unit cell must be integer, its calculated value deviates slightly from the exact integer value. In our work, the presence of half metallicity has always been judged by inspection of the density of states and of the energy bands, and not from the value of the magnetic moment. The partial values of the charges and moments, calculated by local orbital summation, are accurate to within 1%.

## III Electronic structure

In this section we shall examine the electronic structure of the compounds, and discuss the origin of the half metallicity and the value of the total moment. Although for arbitrary $`𝐤`$ the wavefunctions do not belong exclusively to a single irreducible representation such as $`t_{2g}`$ or $`e_g`$, it is convenient to retain this terminology for the bands formed by originally $`t_{2g}`$ or $`e_g`$ orbitals since they are energetically rather separated. Let us focus on a $`3d`$ atom. In the z-b structure, the tetrahedral environment allows its $`t_{2g}`$ states ($`d_{xy}`$, $`d_{yz}`$, and $`d_{xz}`$) to hybridize with the $`p`$ states of the four first neighbors (the $`sp`$ atoms). Note that in the tetrahedral geometry, the $`p`$ orbitals of the four neighboring sites transform as partners of the $`t_{2g}`$ irreducible representation when analyzed around the central site.111Again, this is strict only for $`𝐤=0`$ This creates a large bonding-antibonding splitting, with the low-lying bonding states being more of $`p`$ character around the $`sp`$ neighbors (we call these bands “$`p`$-bands” henceforth), and the antibonding being rather of $`d`$ character around the $`3d`$ atom (but see also the discussion below concerning Refs. Sanvito00,  and Continenza01, ). The gap formed in between is partly filled by the $`e_g`$ states of the $`3d`$ atom ($`d_{z^2}`$ and $`d_{x^2y^2}`$); the position of the gap will be different for majority and minority electrons, due to the exchange splitting.

This symmetry-induced $`p`$-$`d`$ hybridization and bonding-antibonding splitting has been found in the past in the case of transiton metal doped zinc-blende semiconductors;Zunger ; Wei87  the splitting has also been refered to as “$`p`$-$`d`$ repulsion”, concerning the interaction of the impurity $`t_{2g}`$ localized states with the semiconductor anion $`p`$ band. In the limit of full substitution of the semiconductor cation by the transition metal, one arrives to the cases studied here; in particular MnTe has been studied in Ref. Wei87, , and has been found half-metallic if the ferromagnetic phase is assumed.

The situation can be elucidated by examination of the energy bands of CrAs, presented in Fig. 1. The $`s`$ states of As are very low in energy and omitted in the figure. Around $`3\mathrm{eV}`$, the $`p`$-bands can be seen. The next bands are the ones formed by the Cr $`e_g`$ orbitals, around $`1.5\mathrm{eV}`$ for majority and $`+1\mathrm{eV}`$ for minority. They are quite flat, reflecting the fact that their hybridization with the states of As neighbors is weak (or even zero, at $`𝐤=0`$, due to symmetry). These bands can accommodate two electrons per spin. Above them, the substantially wider antibonding $`p`$-$`t_{2g}`$ hybrids appear, starting from $`1\mathrm{e}\mathrm{V}`$ for majority and from $`+1.5\mathrm{eV}`$ for minority. Their large bandwidth can be attributed to the strong hybridization and to their high energy position. The bonding-antibonding splitting is also contributing to the fact that they be pushed up beyond the flat $`e_g`$ states. As a result, the three families of bands do not intermix, but are rather energetically separate. In the majority-spin direction the bonding-antibonding splitting is smaller, because the transition element $`3d`$ states are originally lower in energy, closer to the $`p`$ states of the $`sp`$ atom. In the minority spin direction the states are higher due to the exchange splitting and the gap is around $`E_F`$. Band counting gives an integer total magnetic moment of 3 $`\mu _B`$.

To the clear bonding-antibonding gap also the z-b geometry contributes, since it has been previously reportedSanvito00 ; Continenza01 ; Zhao02  that in the hexagonal NiAs geometry MnP, MnAs and MnSb show no gap.

Here we must refer to two recent publications on zinc-blende MnAsSanvito00 , and MnP, MnAs, and MnSb,Continenza01  which have identified the $`p`$ and $`t_{2g}`$ bands the other way around; i.e. they state that the bonding bands are more of $`d`$-character around Mn and the antibonding more of $`p`$ character around the $`sp`$ atom. This is correct for the majority bands in those compounds where the majority transition-element $`d`$ states are originally lower than the anion $`p`$ states, e.g. in the case of the MnAs or CrAs bonding majority bands. For minority-spin the situation is the other way around, so that the bonding bands are more $`p`$-like centered around the $`sp`$ cation, while the antibonding bands are more $`d`$-like centered around the transition element. This can be seen by the atom-resolved DOS in Fig. 2. For the group-VI compounds, the $`p`$ states are initially even lower, so that the $`p`$ character of the bonding states increases for both spins.

Next we consider different compounds, to see the trend of increasing transition metal atomic number: VAs, CrAs, MnAs. The corresponding DOS can be seen in Fig. 2, calculated for the InAs lattice parameter in all cases to allow comparison. For VAs, $`E_F`$ lies between the majority $`e_g`$ and $`t_{2g}`$. Since they are separated, this results in zero DOS at $`E_F`$, as in the limiting case of a semiconductor with almost zero band gap (shown in more detail in the corresponding inset of Fig. 2). The moment is $`2\mu _B`$. As the number of valence $`3d`$ electrons increases for CrAs, the $`t_{2g}`$ bands are pulled down enough to accommodate one electron ($`M=3\mu _B`$), and for MnAs even more, so as to accommodate two electrons, whence $`M=4\mu _B`$. At the same time, for the minority spin the band gap does not change in magnitude and continues to embrace $`E_F`$. This can be understood in terms of the exchange splitting $`\mathrm{\Delta }E_x`$ being proportional to the magnetic moment: $`\mathrm{\Delta }E_xIM`$. When the moment increases by 1 $`\mu _B`$, $`\mathrm{\Delta }E_x`$ must increase by one time the exchange integral $`I`$, about $`0.8\mathrm{eV}`$.Janak77  Thus the minority bands remain almost at their position.

This behavior is quite stable, unless the energy gained by increasing the exchange splitting in order to achieve one more $`\mu _B`$ is overshot by the Coulomb energy cost; remember that the majority $`t_{2g}`$ bands are wide. Then the system compromises by placing $`E_F`$ higher, within the minority $`e_g`$ conduction band, and half metallicity is lost. This can occur for small lattice constants or at the surface, and will be presented in the next sections.

Generally, the bonding $`p`$ bands can accommodate 6 electrons (3 per spin), and since they lie low in energy they must be filled up; in addition, there is yet another band lower in energy, consisting of the $`s`$ states of the $`sp`$ atom, which has space for two electrons (one per spin). Once these 8 bands are filled by 8 of the valence electrons, the remaining electrons will fill part of majority $`d`$ states, first the lower-lying $`e_g`$ and then the $`t_{2g}`$, creating the magnetic moment. This electron counting gives then an integer total moment of

$$M=(Z_{\mathrm{tot}}8)\mu _B,$$
(1)
where $`Z_{\mathrm{tot}}`$ is the total number of valence electrons in the unit cell.222The cumbersome electron counting can be avoided by just observing that $`M=N_{\mathrm{maj}}N_{\mathrm{min}}=N_{\mathrm{maj}}+N_{\mathrm{min}}2\times N_{\mathrm{min}}=Z_{\mathrm{tot}}2\times N_{\mathrm{min}}`$, where $`N_{\mathrm{maj}}`$ and $`N_{\mathrm{min}}`$ are respectively the numbers of majority and minority valence electrons. This “rule of 8” is the analogue of the Slater-Pauling behavior for these systems; similar behavior is found in the case of the half-metallic Heusler alloys, as a “rule of 18” or a “rule of 24”.Galanakis02a ; Galanakis02b  Of course these are valid only when half-metallicity is present.

According to the “rule of 8” of Eq. (1), the (integer) moment should increase by $`1\mu _B`$ if one changes only the $`sp`$ atom from group V to group VI, since then one more valence electron is available (in this respect there is a similarity to the dilute magnetic semiconductorsSato02 ). In order to present this, we calculated the electronic structure of the $`3d`$–group VI compounds. In Fig. 2 the DOS of CrS, CrSe, and CrTe are shown. We chose to use the InAs lattice constant in this case, so as to compare with the group V compounds at a single lattice constant. Note that the InAs lattice (6.058Å) is very close to the CdSe one (6.052Å). We found a ferromagnetic half-metallic solution for these cases, with a magnetic moment of 4 $`\mu _B`$ as expected. The physical mechanism involved is the same as in the $`3d`$–group V case, and the main difference lies in that $`p`$ states of the group VI elements lie lower in energy, so that the band gap is larger and the hybridization with the neighbor $`d`$ states smaller.

We have also calculated the $`3d`$–group VI compounds VS, VSe, VTe, MnS, MnSe, and MnTe. They also show half-metallic behavior for a range of lattice constants, with their magnetic moment given by the “rule of 8”; they will be discussed in the next section. However, we must note that we have only searched for the ferromagnetic solution. A systematic investigation of the energetics of ferromagnetic vs. antiferromagnetic solutions lies beyond the scope of this paper. Especially in the case of Mn–group VI compounds, an antiferromagnetic solution could be possibly more stable, since these compounds are isoelectronic with FeAs, which has been found to have an antiferromagnetic ground state at the equilibrium lattice constant in calculations by Shirai;Shirai01  especially MnTe has been calculated to be more stable in the antifferomagnetic phase, in Ref. Wei87, . For the compounds VAs, CrAs, and MnAs, the analysis of Shirai points towards stable ferromagnetic solutions.

In Table 1 the magnetic moments are presented for several $`3d`$–group V and $`3d`$–group VI materials for the InAs lattice constants. All these compounds are half-metallic, even MnSe, where the $`t_{2g}`$ majority spin band is filled completely to achieve the 5 $`\mu _B`$. The total moment, calculated by summation over KKR local orbitals instead of state counting, does not appear exactly integer as it should, as explained in Section II.

From Table 1 we see that the $`sp`$ atom has an induced local magnetic moment $`M_{\mathrm{loc}}`$ opposite to the one of the $`d`$ atom. This is in agreement with previous results on $`3d`$–As compounds.Sanvito00 ; Shirai01 ; Continenza01  The trend is that for lighter $`sp`$ elements the induced moment absolute value increases ($`M_{\mathrm{loc}}`$ becomes more negative); naturally, the local moment at the $`3d`$ atom increases as well, since the total magnetic moment must remain a constant integer. For the group VI elements (higher ionicity) these effects are smaller.

This behavior can be understood in the following way. The minority bonding $`p`$ band is more located within the Wigner-Seitz cell of the $`sp`$ atom, whereas the majority $`p`$ band is more hybridized with the low $`d`$ orbitals and thus more shared with the $`3d`$ atoms; this results in the opposite magnetic moments of the $`sp`$ atoms. As we change to lighter $`sp`$ elements, the minority $`p`$ wavefunctions become even more localized, while the majority ones are less affected due to their strong hybridisation with the low $`d`$ orbitals (this is evident in the atomic resolution of the DOS of CrSb, CrAs, and CrP in Fig. 2). Thus the absolute value of the local moment on the $`sp`$ atoms — antiparallel to the one of the $`3d`$ atoms — increases for the lighter elements. In the case of $`3d`$–Group VI compounds, these effects are smaller, because the $`p`$ states are deeper in energy, thus less hybridized with the transition element majority $`d`$ states and more alike for the two spin directions.

Another effect of going to lighter $`sp`$ elements is the increase of the band gap, as can be seen in Fig. 2 for CrSb$``$CrAs$``$CrP and CrTe$``$CrSe$``$CrS. This is consistent with the picture that the local magnetic moment of the $`3d`$ atom increases, causing a larger exchange splitting $`\mathrm{\Delta }E_x`$ and pushing up the minority $`e_g`$ bands.

## IV Variation of lattice constant

The compounds consisting of $`3d`$ and $`sp`$ elements that have been fabricatedAkinaga00 ; Zhao01 ; Ono02  are metastable in the z-b structure. For instance, MnAs is grown in the orthorombic or hexagonal structure,Kaganer00  in which it does not present half-metallic behavior,Sanvito00 ; Continenza01  although it is still ferromagnetic. The metastable z-b structure can be achieved only when the materials are grown on top of a z-b semiconductor, such as GaAs.Akinaga00 ; Zhao01 ; Ono02  It can be expected that in the first few monolayers the materials will adopt the lattice constant of the underlying buffer; thus, the question arises whether half-metallicity is present for the lattice parameter of the semiconductor. To peruse this, we have performed calculations of all combinations of the type XY with X=V, Cr, Mn, and Y=N, P, As, Sb, for the lattice constants of the relevant z-b III-V semiconductors GaN, InN, GaP, GaAs, InP, InAs, GaSb, and InSb (given in increasing lattice parameter order).

Moreover, we have calculated the equilibrium lattice constant that these compounds would have. In this manner one can obtain a feeling of what systems would perhaps grow on a certain SC substrate, as opposed to unrealistic combinations due to lattice mismatch and stress. Here we must note that within the LDA, the equilibrium lattice constant is known to be underestimated by a few percentAsato99  (the so-called overbinding); thus the “real” lattice constant of such materials would be as much as 3% larger.

Our results are summarized in Table 2. A “$`+`$” sign means that the compound is half-metallic for the given lattice constant, while a “$``$” sign means loss of half-metallicity. A $`\pm `$ means that though the system is not half metallic, the spin polarization at $`E_F`$ is very close to 100%. Where half-metallicity is preserved, the total magnetic moment is given by Eq. (1). Note that even in the cases where half-metallicity is lost, a $`p`$-$`d`$ hybridization gap is present (but not at $`E_F`$). Upon compression, the bandwidth of the valence $`p`$-bands and the $`e_g`$ bands increases and the gap between them decreases somewhat — the increase of the bonding-antibonding splitting is not relevant, since it concerns the relative position of the $`p`$ and $`t_{2g}`$ bands. Most importantly, though, $`E_F`$ is shifted towards higher energies by the majority states, so that it can step into the minority $`e_g`$ band and destroy half-metallicity. In Table 2 we see that all materials examined are half-metallic for the large lattice constant of InSb, but lose the half-metallicity for the small one of GaN.

The general trend observed in Table 2, apart from the effect of compression, is that the tendency towards half-metallicity increases for lighter $`sp`$ elements. This is consistent with the picture that for lighter group V elements the $`p`$ state is energetically lower and also more localized. Both these factors result in reducing the shifting of $`E_F`$ by compression; but more importantly, the gap increases for lighter $`sp`$ elements as analyzed at the end of Sec. III. Thus half-metallicity holds out longer.

Similar trends are observed in the case of $`3d`$–group VI compounds. The systematics are presented in Table 3. The investigated systems are XY with X=V, Cr, and Mn, and Y=S, Se, and Te, for the experimental lattice constants of the II-VI semiconductors ZnS, ZnSe, CdS, CdSe, ZnTe, and CdTe. Again we see the loss of half-metallicity by compression, and a stronger tendency towards half-metallicity for lighter group VI elements; both effects can be attributed to the same reasons as in the $`3d`$–group V case.

However, the calculated equilibrium lattice constants (given in parentheses in Tables 2 and 3) lessen the possible selections. Indeed, the nitrides and sulphides tend to be so much condensed that they would probably not grow epitaxially at a lattice constant favouring half-metallicity; the nitrides are even nonmagnetic at their small equilibrium lattice constant. In fact, only VSb, CrSb and CrTe are half-metallic at their equilibrium lattice constant. On the other hand, if one would allow for a 5% expansion due to the LDA overbinding or tollerable lattice mismatch, one has the possible combinations VAs/GaAs, VSb/InAs, CrAs/GaAs, CrSb/InAs, VTe/CdTe, CrSe/CdS, CrTe/ZnTe.

Other authors have reported results on the equilibrium lattice constant of MnAs, CrAs,Shirai01  VAs,Shirai01  and CrSb.Liu02  For MnAs, the most frequently studied of these, the reported LDA results are: 5.85 Å(Ref. Shirai01, ), 5.6-5.7 Å(Ref. Sanvito00, ), 5.45 Å(Ref. Zhao02, ), and 5.34 Å(Ref. Continenza01, ). Our calculations give 5.36 Å. We do not know the reason for the discrepancies among the reported values. Changing the $`\mathrm{}_{\mathrm{max}}`$ cutoff or the number of $`𝐤`$-points brought only very small changes to our result, while using non-relativistic treatment for the valence electrons resulted in an increase to 5.41 Å. Results using the generalised gradient approximation (GGA) as an improvement to the LDA have been reported in Refs. Continenza01, , Zhao02, , and Liu02, , giving slightly larger lattice constants compared with LDA.

## V (001) Surfaces

In the last part of this paper we examine the possibility of half-metallicity at the surfaces of these compounds. One of the authors (IG) has recently studied the (001) surface of CrAs.Galanakis02d  The conclusion of that study was that the As terminated surface loses the half-metallicity due to As dangling bonds that form a surface band within the minority spin gap, while the Cr terminated surface retains the half-metallic character and the local magnetic moment increases. This behavior was found for both the GaAs and InAs lattice constants. Here we have extended our calculations to include the VAs and MnAs (001) surfaces, for the InAs lattice constant. The atoms were kept in their ideal bulk-like positions, i.e., we have calculated the unrelaxed and unreconstructed surface; we must note that large relaxations or reconstruction could alter the half-metallic character of the surface. Since for the As terminated surfaces the surface states originating from dangling bonds cannot be avoided, we will discuss the termination with the $`3d`$ atom. Although at the surface the $`t_{2g}`$ and $`e_g`$ representations are no longer relevant (the former splits in two, one containing $`d_{xz}+d_{yz}`$ and one $`d_{xy}`$, and the latter also in two, one containing $`d_{x^2y^2}`$ and one $`d_{z^2}`$), we ask for understanding that we continue to use the same terminology in order to make the connection to the bulk states.

The DOS for the VAs and MnAs (001) surfaces are shown in Fig. 3, for both the atom at the surface layer (V or Mn) and at the subsurface layer (As). For comparison, the corresponding DOS in the bulk are also presented. Evidently the V terminated VAs (001) surface remains half-metallic. However, there is an important difference in the DOS as compared to the bulk case, especially at the surface (V) layer. For the majority spin, the peak at around $`2\mathrm{eV}`$ is strongly reduced, and the same happens for the minority spin at around $`1\mathrm{eV}`$. This can be explained by the fact that the surface V atom has a reduced coordination number of only two As neighbors. Then two less As $`p`$ orbitals penetrate the V cell, reducing the local weight of the bonding states. At the same time, the majority peak just under the Fermi level is enhanced, gaining the weight which has been lost by the bonding states from both spin directions. Note in the DOS of the V surface atom that there is no more the clear minimum at $`E_F`$ for the majority states, which was distinguishing $`e_g`$ from $`t_{2g}`$ in the bulk, as the reduced bonding-antibonding splitting allows the latter states to come lower in energy.

In terms of electron counting, the V atoms in the bulk give away 3 of the 5 valence electrons to the $`p`$ band and retain the remaining two to build up the magnetic moment. On the other hand, due to the reduced coordination at the surface, only 1.5 electron per V atom is given away, thus 3.5 remain to fill up majority states and build up the magnetic moment; due to the gap, the minority states cannot take over any of these extra electrons, unless $`E_F`$ moves higher into the $`e_g`$-like band (this is the case for Mn to which we shall turn shortly). The situation is given schematically in Fig. 4.

The gain in magnetic moment at the surface is accompanied by an increase of the exchange splitting, pushing the antibonding and $`e_g`$-like minority peaks higher in energy (from 1.5 eV to 2 eV); otherwise the gap could have decreased due to reduced hybridisation.

The increased magnetic moment must reach $`3.5\mu _B`$ in the vicinity of the surface; we find that $`3.07\mu _B`$ are located on the surface layer, about $`0.35\mu _B`$ in the vacuum, and the rest adds up to the moment of the subsurface layer. We see that the integer value of the magnetic moment, which is mandatory in bulk half-metallicity, ceases to be a prerequisite in the vicinity of the surface.

The situation described here is completely analogous to the one of the CrAs (001) surface.Galanakis02d  There, the magnetic moment of the surface layer was reported to reach 4 $`\mu _B`$; if the magnetic moment of the vacuum and the subsurface layer is added, one finds a total moment of 4.5 $`\mu _B`$ in the vicinity of the surface, i.e. 1.5 $`\mu _B`$ more than in the bulk.

However, things are different for MnAs (001) (with Mn termination). The corresponding DOS of the surface Mn atom and of the subsurface As atom is shown in Fig. 3 (right panel). Manifestly, half-metallicity has been lost. The difference to the VAs and CrAs cases lies in the high magnetic moment of $`4\mu _B`$ that MnAs already shows in the bulk. If its moment were to increase by the same mechanism, the surface (plus vacuum and subsurface layers) would have to accommodate 5.5 majority spin electrons. This is energetically unfavorable, since the extra half electron cannot be accommodated by the $`t_{2g}`$ band, so that higher-lying bands would have to be populated. Instead, as the majority states are lowered, the slow gain in magnetic moment is not enough to increase the exchange splitting substantially, and the minority $`d`$ states also reach $`E_F`$. As a net result, majority and minority DOS peaks are substantially lower in energy, half-metallicity is lost, and a total magnetic moment of $`4.59\mu _B`$ is present within the first surface layer.

We have also made calculations for the X terminated XSe(001) surfaces, where X=V, Cr, and Mn, using the InAs lattice constant. The V and Cr ones are half-metallic while the Mn surface is not half-metallic. The arguments in the above paragraphs still hold, but now each V, Mn or Cr atom loses Se (group VI) neighbors instead of As (group V) and thus the electron counting changes. In the bulk each X atom gives away only 2 electrons to the $`p`$ band and not 3 as in the XAs compounds. Losing two neighbors means that the surface X atom gives away now only 1 electron, so we should have now 4 electrons for V or 5 electrons for Cr to build up the spin moment, i.e. we should have 1 $`\mu _B`$ more than in the bulk. Indeed we find the total spin moment to increase to 4 $`\mu _B`$ for VSe(001) and 5 $`\mu _B`$ for CrSe(001). The MnSe compound cannot be half-metallic as this would mean a total spin moment of 6 $`\mu _B`$ at the surface which is energetically unfavourable for reasons similar to the MnAs surface.

A comparison of the CrAs(001) with the CrSe(001) surface DOS, both Cr terminated and at the InAs lattice constant, is shown in Fig. 5, where the bulk DOS is also presented. We see that the differences in the bulk of the two materials (larger gap, more weight in the majority states under $`E_F`$ to account for one more electron) remain their major differences also in the surfaces.

## VI Summary and Conclusion

We have studied zinc-blende compounds of the transition metal elements V, Cr, Mn with the group V $`sp`$ elements N, P, As, Sb and the group VI S, Se, Te, in the ferromagnetic configuration. They all show a tendency towards half-metallic behavior, i.e. 100% spin polarization at $`E_F`$. This can be traced back to the bonding-antibonding splitting due to hybridization between the transition element $`d`$ ($`t_{2g}`$) states and the $`sp`$ element $`p`$ states, conspiring with the large exchange splitting which pushes up the minority $`d`$ states. The total moment per unit cell, if the system is half-metallic, is integer and given by the “rule of 8”. Also, the $`sp`$ atoms are found to have an antiparallel local moment with respect to the $`3d`$ atoms; the absolute value of the local moments increases for lighter or less ionized $`sp`$ elements. This is traced back to the degree of localization of the $`p`$ wavefunctions around the $`sp`$ atoms.

We have discussed the trends with varying lattice constant, in view of the possibility to grow these materials epitaxially on various semiconductors, and calculated the LDA equilibrium lattice constants to obtain a feeling of the lattice mismatch with the possible SC substrates. Compression eventually kills half-metallicity, since $`E_F`$ finally wanders above the minority gap. Although for compounds involving lighter $`sp`$ elements half-metallicity is seems more robust, there equilibrium lattice constants are too small. Thus, the best candidates for half-metallicity from this aspect are VAs, VSb, CrAs, CrSb, VTe, CrAs, and CrTe.

Finally, we have examined the behavior of the transition element terminated (001) surfaces. In most cases half metallicity is maintained, and the magnetic moment increases because of the missing neighbours where charge would be transfered. Exceptions are the cases where the surface magnetic moment should exceed 5 $`\mu _B`$, for which half metallicity is lost.

In view of recent experimental success to grow such compounds, and of their relevance to the field of spintronics, we believe that our work will not only add to the understanding of these systems, but will also contribute to the future realization of spintronics devices.

###### Acknowledgements.

Financial support from the RT Network of Computational Magnetoelectronics (contract RTN1-1999-00145) of the European Commission is greatfully acknowledged. The authors would like to thank Professor P. H. Dederichs for helpful discussions and for a critical reading of the manuscript. Motivating discussions with Professor H. Katayama-Yoshida and Dr. K. Sato are also gratefully acknowledged.