1ST-PRINCIPLES STUDY OF CRYSTALLINE SILICA

被引：92

作者：

LIU, F ^{[1
]}

GAROFALINI, SH ^{[1
]}

KINGSMITH, D ^{[1
]}

VANDERBILT, D ^{[1
]}

机构：

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

来源：

PHYSICAL REVIEW B | 1994年 / 49卷 / 18期

关键词：

D O I：

10.1103/PhysRevB.49.12528

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have investigated the structural properties of five different crystalline forms Of SiO2 using a first-principles approach. An ultrasoft Vanderbilt pseudopotential is generated for oxygen which enables us to use a small plane-wave cutoff of 25 Ry. The relative stability, the equation of state, and pressure-dependent structural parameters of all five polymorphs have been calculated and found to be in very good agreement with available experimental results.

引用

页码：12528 / 12534

页数：7

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