COMPUTATION OF THE VALENCE-BAND OF DIAMOND BY MEANS OF LOCAL INCREMENTS

被引：30

作者：

GRAFENSTEIN, J

STOLL, H

FULDE, P

机构：

[1] UNIV STUTTGART,INST THEORET CHEM,D-70550 STUTTGART,GERMANY

[2] MAX PLANCK INST PHYS KOMPLEXER SYST,D-70506 STUTTGART,GERMANY

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 215卷 / 06期

关键词：

D O I：

10.1016/0009-2614(93)89365-O

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A computational scheme is developed for the valence band of semiconductors based on a gradually increased accuracy which only uses data from molecular calculations as input. The calculations are performed both at the SCF level and at a level that includes correlations, thus allowing for a study of the influence of the latter on the band structure. A comparison with the results of previous band-structure calculations is given.

引用

页码：611 / 616

页数：6

共 13 条

[1] QUASIDEGENERATE VARIATIONAL PERTURBATION-THEORY AND THE CALCULATION OF 1ST-ORDER PROPERTIES FROM VARIATIONAL PERTURBATION-THEORY WAVE-FUNCTIONS [J].