Proof of the first order phase transition in the Slater KDP model

The Slater KDP model defined on d-dimensional tetrahedral lattices is proved to have a phase transition for which the entropy and energy are discontinuous functions at a transition temperaturekT _c =/ln2, independent of dimensionality.     

Slater parameter shifts in substituted lanthanide ions

The usual explanation of the reduction of Slater parameters for lanthanide ions substituted into crystals as being due to covalency is shown to be without foundation. Alternative mechanisms are considered, and the dielectric effect of the host crystal is shown to be important. The dielectric contribution to the crystal field parameters is also discussed.     

Analytic expression for the appearance of the Slater mode in ferroelectric perovskites

An analytic expression for the appearance of the Slater mode in ferroelectric perovskites has been proposed through the application of a configuration-interaction problem discussed by Zaanen and Sawatzky. In ferroelectric perovskite oxides ABO₃, the appearance of the Slater mode is found to be closely related to the p-d hybridization between B and O as well as the p-d energy gap and on-site Coulomb energy in the B d state. Numerical estimations using the proposed expression are consistent with the experimental results of ATiO₃ (A=Ca, Sr, Ba and Pb).     

Analytic Atomic Screening Parameters for Slater Type Orbitals

Screening parameters to be used in Slater Type Orbitals were obtained in analytic form. The values compared well with the numerical results given by Clementi and Roetti (after a laborious process of optimization) and with the phenomenological values of Jung and Gould. The analytic formulation is based on the splitting of the two-body operator 1/r_st as the sum of effective one-body operators.     

On the Quillen determinant

We explain the bundle structures of the Determinant line bundle and the Quillen determinant line bundle considered on the connected component of the space of Fredholm operators including the identity operator in an intrinsic way. Then we show that these two are isomorphic and that they are non-trivial line bundles and trivial on some subspaces. Also we remark a relation of the Quillen determinant line bundle and the Maslov line bundle.     

Long-Time Dynamics of the Schrödinger–Poisson–Slater System

In this paper we analyze the asymptotic behaviour of solutions to the Schrödinger–Poisson–Slater (SPS) system in the frame of semiconductor modeling. Depending on the potential energy and on the physical constants associated with the model, the repulsive SPS system develops stationary or periodic solutions. These solutions preserve the L ^p (?³) norm or exhibit dispersion properties. In comparison with the Schrödinger–Poisson (SP) system, only the last kind of solutions appear.     

Slater ice rules and H-bond dynamics in KDP-type systems

We report on the first observation of the dynamics of correlated hydrogen switching among the six Slater D2PO4 configurations, induced by unpaired D3PO4 and DPO4 Takagi group diffusion in a deuteron glass Rb0.5(ND4)0.5D2PO4. The results obtained by two-dimensional (2D) 31P exchange NMR prove the validity of the Slater-Takagi ice rules and allow for the direct determination of the correlation time for the unpaired Takagi group visits to a given D2PO4 group.     

Crystal field parameters and shifts of the Slater integrals for rare-earth ions in metals

The Fermi-Thomas model screening of a charge in metals is used to derive the crystal field parameters and to predict the shifts of the Slater parameters of rare-earth ions in metals. Numerical estimates are given for PrSb.     

Calculation of the Energy of the Interelectron Interaction in Molecules in a Basis of Slater Functions

Russian Physics Journal - A calculation of the electron interaction energy for the CH molecule with an open electron shell is performed using a basis of Slater atomic orbitals. The molecular...     

Slater sum in one dimension: Explicit kinetic energy functional

The Slater sum divided by the partition function has the characteristics of a probabilty density P(x, β), which satisfies a known partial differential equation in terms of the potential energy V(x) in the Schrödinger equation. An explicit kinetic energy functional is thereby set up.     

Slater绝缘体的磁性和能带计算研究

Slater相变是一种由于反铁磁序形成而导致的金属—绝缘体相变.本文采用第一性原理密度泛函计算方法研究了两种Slater绝缘体材料NaOsO_3和Cd_2Os_2O_7的电子结构,进而研究了反铁磁序排列、自旋轨道耦合和电子关联对其电子结构以及相变性质的影响.研究结果表明,非磁相的NaOsO_3具有金属性;而G型线性反铁磁结构是驱动NaOsO_3发生Slater相变的磁基态.此外,研究结果表明,非磁相的焦绿石Cd_2Os_2O_7的能带结构在费米能级处是连续的,表现为金属性;并且带有磁阻挫的Cd_2Os_2O_7发生Slater相变的条件十分苛刻,只有在自旋轨道耦合和1.8 eV电子关联的共同作用下一种全进—全出非线性反铁磁结构才能使其发生Slater相变.说明全进—全出非线性反铁磁结构是使Cd_2Os_2O_7发生Slater相变的磁基态,而自旋轨道耦合和1.8 eV的电子关联在消除磁阻挫上起到了关键作用.     

Calculations of photoelectron spectra for tetrahedral oxyanions by the Hartree—Fock—Slater model

The electronic structures of typical oxyanions are studied using the discrete variational (DV)—Xα cluster method. The level structures calculated for the clusters correspond very well with the valence-state levels found in experimental XPS spectra. Theoretical intensities of the XPS peaks are evaluated, using the orbital populations obtained with the DV—Xα method together with atomic subshell photoionization cross-sections obtained in previous work with the same electron model. The results are in good agreement with experiment.     

The invariant factor of the chiral determinant

The coupling of spin 0 and spin 1 external fields to Dirac fermions defines a theory which displays gauge chiral symmetry. Quantum-mechanically, functional integration of the fermions yields the determinant of the Dirac operator, known as the chiral determinant. Its modulus is chiral invariant but not so its phase, which carries the chiral anomaly through the Wess–Zumino–Witten term. Here we find the remarkable result that, upon removal from the chiral determinant of this known anomalous part, the remaining chiral-invariant factor is just the square root of the determinant of a local covariant operator of the Klein–Gordon type. This procedure bypasses the integrability obstruction allowing one to write down a functional that correctly reproduces both the modulus and the phase of the chiral determinant. The technique is illustrated by computing the effective action in two dimensions at leading order (LO) in the derivative expansion. The results previously obtained by indirect methods are indeed reproduced.     

Precise quark-mass dependence of the instanton determinant

The fermion determinant in an instanton background for a quark field of arbitrary mass is determined exactly using an efficient numerical method to evaluate the determinant of a partial-wave radial differential operator. The bare sum over partial waves is divergent but can be renormalized in the minimal subtraction scheme using the result of WKB analysis of the large partial-wave contribution. Previously, only a few leading terms in the extreme small and large mass limits were known for the corresponding effective action. Our approach works for any quark-mass and interpolates smoothly between the analytically known small and large mass expansions.