STRUCTURAL AND ELECTRONIC-PROPERTIES OF SODIUM METASILICATE

被引：21

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：

CHEMICAL PHYSICS LETTERS | 1993年 / 215卷 / 04期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(93)85736-8

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The structure of sodium metasilicate has been determined for the first time based on a first-principles calculation. The total energy expressed in the local-density approximation is minimized using a preconditioned conjugate gradient algorithm. The Vanderbilt ultrasoft pseudopotential scheme is adopted to improve the computational efficiency. All the structural parameters obtained agree very well with experimental results. Also, the band structure and electron density of states are calculated and compared with experiments and other theoretical studies.

引用

页码：401 / 404

页数：4

共 14 条

[1] NONLOCAL PSEUDOPOTENTIALS IN MOLECULAR-DYNAMIC DENSITY-FUNCTIONAL THEORY - APPLICATION TO SIO2 [J].