Ab initio Hartree-Fock computation of the electronic static structure factor for crystalline insulators:: Benchmark results on LiF

被引：1
|
作者：
Shukla, A [1 ]
机构：
[1] Max Planck Inst Phys Komplexer Syst, D-01187 Dresden, Germany
来源：
PHYSICAL REVIEW B | 1999年 / 60卷 / 07期
关键词：
D O I：
10.1103/PhysRevB.60.4539
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
In this paper, we present a fully ab initio Hartree-Fock approach aimed at calculating the static structure factor of crystalline insulators at arbitrary values of momentum transfer. In particular, we outline the computation of the incoherent scattering function, the component of the structure factor that governs the incoherent x-ray scattering from solids. The presented theory is applied to crystalline LiF to obtain benchmark Hartree-Fock values for its incoherent scattering function. Benchmark theoretical values such as this, can be combined with the experimentally measured static structure factor, to understand the influence of electron correlation effects on cohesive properties of solids. [S0163-1829(99)11231-1].
引用
收藏
页码：4539 / 4544
页数：6
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