TIGHT-BINDING CALCULATIONS OF TOTAL ENERGIES OF MACROSCOPIC POLAR ELECTRON CORE SYSTEMS - APPLICATION TO II-VI COMPOUNDS

被引：3
|
作者：
NEUGEBAUER, J
ENDERLEIN, R
ROSELER, J
机构：
[1] Sektion Physik, Humboldt-Universität zu Berlin, DDR-1086 Berlin
来源：
JOURNAL OF CRYSTAL GROWTH | 1990年 / 101卷 / 1-4期
关键词：
10;
D O I：
10.1016/0022-0248(90)90990-3
中图分类号：
O7 [晶体学];
学科分类号：
0702 ; 070205 ; 0703 ; 080501 ;
摘要：
Total energies of macroscopic polar electron-core systems are calculated by means of a new post initio method. The ground state statistical operator is calculated in Hartree-Fock approximation by means of tight-binding theory. Predicted bond lengths and bulk moduli are in good agreement with experimental data. The (110) surface relaxation is studied for a series of zincblende type II-VI compound semiconductors. A linear increase of the cation-anion spacing is obtained in accordance with experimental findings. © 1989.
引用
收藏
页码：332 / 336
页数：5
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