BAND-STRUCTURE CALCULATIONS OF BN BY THE SELF-CONSISTENT VARIATIONAL CELLULAR METHOD

被引：12

作者：

TAKAHASHI, EK ^{[1
]}

LINO, AT ^{[1
]}

FERRAZ, AC ^{[1
]}

LEITE, JR ^{[1
]}

机构：

[1] UNIV SAO PAULO,INST FIS,BR-01498 SAO PAULO,SP,BRAZIL

来源：

PHYSICAL REVIEW B | 1990年 / 41卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.41.1691

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic band-structure calculations of zinc-blendestructure BN is carried out with use of a self-consistent version of the local-density variational cellular method. The crystal potential and charge density are approximated within atomic and interstitial space-filling cells by their spherical average. We find that the values obtained for the valence-band widths and minimum band gaps of BN are in good agreement with the results of recent ab initio calculations. © 1990 The American Physical Society.

引用

页码：1691 / 1694

页数：4

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