A LOCAL APPROXIMATION FOR EXCHANGE AND CORRELATION IN BAND STRUCTURE CALCULATIONS

被引：7

作者：

FERREIRA, LG

机构：

[1] Departamento de Física, Faculdade de Filosofia, Ciências e Letras

[2] Material Theory Group, Department of Electrical Engineering, Massachusetts Institute of Technology

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 1969年 / 30卷 / 05期

基金：

巴西圣保罗研究基金会;

关键词：

D O I：

10.1016/0022-3697(69)90367-9

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

This paper deals with an approximation for exchange and correlation, in the form of an effective potential, to be used in band structure calculations. The present approximation differs from the earlier expressions by being dependent on the kinetic energy of the electron. The derivation follows the formalism of Green functions in the many-body systems, in the random phase approximation. We also present a relaxation time operator, which can be calculated simultaneously with the energy bands, and which may have some implications in the band theory itself. © 1969.

引用

页码：1113 / &

共 13 条

[1]

Bonch-Bruevich V. L., 1962, GREEN FUNCTION METHO

[2] ELECTRONIC BAND STRUCTURE OF ARSENIC .2. SELF-CONSISTENT APPROACH [J].

GOLIN, S .

PHYSICAL REVIEW, 1965, 140 (3A) :A993-&

[3]

HERMAN F, 1962, B AM PHYS SOC, V7, P214

[4]

KITTEL C, 1963, QUANTUM THEORY SOLID, P90

[5] NEW APPROXIMATION FOR SCREENED EXCHANGE AND DIELECTRIC CONSTANT OF METALS [J].

KLEINMAN, L .

PHYSICAL REVIEW, 1967, 160 (03) :585-&

[6] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].

KOHN, W ;

SHAM, LJ .

PHYSICAL REVIEW, 1965, 140 (4A) :1133-&

[7] EXCHANGE POTENTIAL FOR ELECTRONS IN ATOMS AND SOLIDS [J].

LIBERMAN, DA .

PHYSICAL REVIEW, 1968, 171 (01) :1-&

[8]

LINDGREN I, 1965, ARK FYS, V31, P59

[9] EXCHANGE POTENTIAL FOR NEARLY FREE ELECTRONS [J].

PAYNE, H .

PHYSICAL REVIEW, 1967, 157 (03) :515-&

[10]

PINES D, 1964, ELEMENTARY EXCITATIO, P144

← 1 2 →