TIGHT-BINDING MOLECULAR-DYNAMICS IN LIQUID III-V-COMPOUNDS .1. POTENTIAL GENERATION

被引：22

作者：

MOLTENI, C

COLOMBO, L

MIGLIO, L

机构：

[1] Dipartimento di Fisica, Milan Univ.

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1994年 / 6卷 / 28期

关键词：

D O I：

10.1088/0953-8984/6/28/003

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We present a novel tight-binding scheme designed for total-energy and molecular-dynamics simulations in III-V compounds. The role played by orbital overlap and charge transfer is critically addressed and suitably modelled. Comparisons to first-principles density-functional and Hartree-Fock data are presented and commented on in view of the interpolative character of the present method.

引用

页码：5243 / 5254

页数：12

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