Study of oxygen vacancies in silica using ultra soft pseudopotentials

被引：12

作者：

Capron, N

Carniato, S

Boureau, G

Pasturel, A

机构：

[1] Univ Paris 06, Lab Chim Phys Mat & Rayonnement, F-75231 Paris 05, France

[2] CNRS, Lab Phys Numer, F-38042 Grenoble, France

来源：

JOURNAL OF NON-CRYSTALLINE SOLIDS | 1999年 / 245卷

关键词：

D O I：

10.1016/S0022-3093(98)00858-8

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：

Defect free as well as defective silica have been studied by an ab initio method using ultra-soft pseudopotentials implanted in the Vienna Ab-Initio Simulation Package (VASP). In this way, a good agreement with experiment has been found For the cohesive energy (better than I eV) and the lattice parameter of alpha-quartz (better than 0.2%). The use of supercells has allowed us to evaluate the energy of formation and the partial molar volume of neutral oxygen vacancies. The use of effective potentials to study defects is discussed. (C) 1999 Published by Elsevier Science B.V. All rights reserved.

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页码：146 / 149

页数：4

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