DEFECT ENERGETICS IN OXIDE MATERIALS FROM 1ST PRINCIPLES

被引：78

作者：

DEVITA, A

GILLAN, MJ

LIN, JS

PAYNE, MC

STICH, I

CLARKE, LJ

机构：

[1] UNIV CAMBRIDGE,CAVENDISH LAB,CAMBRIDGE CB3 0HE,ENGLAND

[2] UNIV EDINBURGH,DEPT PHYS,EDINBURGH EH9 3JZ,MIDLOTHIAN,SCOTLAND

来源：

PHYSICAL REVIEW LETTERS | 1992年 / 68卷 / 22期

关键词：

D O I：

10.1103/PhysRevLett.68.3319

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We have made fully ab initio calculations on the energetics of defects in the oxide materials MgO and Li2O using a parallel computing methodology. The calculations, based on density functional and pseudopotential theory, yield results for the formation and migration energies of Schottky defects in MgO and Frenkel defects in Li2O which are in excellent accord with experiment. The work gives new insight

引用

页码：3319 / 3322

页数：4

共 26 条

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