FIRST-PRINCIPLE CONSTANT-PRESSURE MOLECULAR-DYNAMICS

被引：126

作者：

BERNASCONI, M ^{[1
]}

CHIAROTTI, GL ^{[1
]}

FOCHER, P ^{[1
]}

SCANDOLO, S ^{[1
]}

TOSATTI, E ^{[1
]}

PARRINELLO, M ^{[1
]}

机构：

[1] MAX PLANCK INST FESTKORPERFORSCH,D-70569 STUTTGART,GERMANY

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 1995年 / 56卷 / 3-4期

关键词：

SEMICONDUCTORS; AB INITIO CALCULATIONS; PHASE TRANSITION;

D O I：

10.1016/0022-3697(94)00228-2

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We present a new method for first-principles numerical simulation of solid-solid phase transformation. The method is applied to the study of pressure induced transformations in silicon and carbon.

引用

页码：501 / 505

页数：5

共 19 条

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