Role of sublattices in the formation of the chemical bond in ion-covalent crystals

被引：12

作者：

Basalaev, Yu. M. ^{[1
]}

Poplavnoi, A. S. ^{[1
]}

机构：

[1] Kemerovo State Univ, Kemerovo, Russia

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2009年 / 50卷 / 06期

关键词：

sublattice method; density functional; chalcopyrite; PHASE;

D O I：

10.1007/s10947-009-0173-1

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Crystals of ZnGeAs2 and AgGaTe2 are used as examples to show the results of applying the sublattice method. The latter enables one to visualize the formation of valence band structure, electron density and chemical bond as a result of interactions between the atoms in various sublattices of the crystal.

引用

页码：1177 / 1180

页数：4

共 15 条

[1] THEORY OF THE BAND-GAP ANOMALY IN ABC2 CHALCOPYRITE SEMICONDUCTORS [J].