1ST-PRINCIPLES STUDIES ON STRUCTURAL-PROPERTIES OF BETA-CRISTOBALITE

被引：72

作者：

LIU, F ^{[1
]}

GAROFALINI, SH ^{[1
]}

KINGSMITH, RD ^{[1
]}

VANDERBILT, D ^{[1
]}

机构：

[1] RUTGERS UNIV,DEPT PHYS & ASTRON,PISCATAWAY,NJ 08855

来源：

PHYSICAL REVIEW LETTERS | 1993年 / 70卷 / 18期

关键词：

D O I：

10.1103/PhysRevLett.70.2750

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The structure of beta-cristobalite has been studied through a first-principles total-energy minimization in the local-density approximation using a Car-Parrinello-type algorithm combined with the Vanderbilt ultrasoft pseudopotential scheme. It was found that the hypothetical ordered structure proposed by Wright and Leadbetter is favored and the resulting structural parameters agree very well with experiment. Also, correlated relaxation of Si and O atoms toward alpha-cristobalite positions in the vicinity of domain boundaries is indicated.

引用

页码：2750 / 2753

页数：4

共 29 条

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