PSEUDOPOTENTIAL PERIODIC HARTREE-FOCK STUDY OF RUTILE TIO2

被引：92

作者：

SILVI, B

FOURATI, N

NADA, R

CATLOW, CRA

机构：

[1] FAC SCI SFAX, DEPT PHYS, SFAX 3038, TUNISIA

[2] UCL ROYAL INST GREAT BRITAIN, LONDON W1X 4BS, ENGLAND

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 1991年 / 52卷 / 08期

关键词：

TIO2; HARTREE-FOCK CALCULATIONS;

D O I：

10.1016/0022-3697(91)90029-Y

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A series of pseudopotential periodic Hartree-Fock calculations was performed on the rutile phase of TiO2. The optimized structure was found to be in very good agreement with experiment. The band structures and densities of states are reported. From the projected density of states it is shown that the Ti atom d orbitals play an important role in the bonding and therefore that this oxide is partially ionic.

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页码：1005 / 1009

页数：5

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