LOCAL DENSITY APPROXIMATION TOTAL ENERGY CALCULATIONS FOR SILICA AND TITANIA STRUCTURE AND DEFECTS

被引：110

作者：

ALLAN, DC ^{[1
]}

TETER, MP ^{[1
]}

机构：

[1] CORNELL UNIV, ATOM & SOLID STATE PHYS LAB, ITHACA, NY 14853 USA

来源：

JOURNAL OF THE AMERICAN CERAMIC SOCIETY | 1990年 / 73卷 / 11期

关键词：

defects; electronic structure; local density approximation; oxygen vacancy;

D O I：

10.1111/j.1151-2916.1990.tb06445.x

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Theoretical structural predictions are presented for three polymorphs of silica (α‐quartz, α‐cristobalite, and stishovite) and the rutile structure of titania. Several defects within the silica system (the oxygen vacancy, a puckering distortion in quartz with no oxygen vacancy, and titanium in silica) are also studied. These ab initio studies are conducted using the local density approximation for electronic structure and total energies and are implemented using some very recent advances in improved pseudopotentials and energy minimization algorithms. Results include two metastable conformations of the oxygen vacancy in silica, similar Si—O and Ti—O bond energies, and equilibrium structures of several defects. Copyright © 1990, Wiley Blackwell. All rights reserved

引用

页码：3247 / 3250

页数：4

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