DEFECTS ON TIO(2)(110) SURFACES

被引：164

作者：

RAMAMOORTHY, M

KINGSMITH, RD

VANDERBILT, D

机构：

[1] Department of Physics and Astronomy, Rutgers University, Piscataway

来源：

PHYSICAL REVIEW B | 1994年 / 49卷 / 11期

关键词：

D O I：

10.1103/PhysRevB.49.7709

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present self-consistent ab-initio total-energy calculations on TiO2 (110) surfaces for which the atomic geometry has been relaxed to equilibrium. For stoichiometric supercells we find no surface states in the bulk band gap, in accord with experiment. Oxygen vacancies on the surface give rise to Ti 3d-like surface states at the edge of the bulk conduction band. The relaxations of the atoms at the surface were found to be substantial, and those induced by a vacancy were localized in its vicinity. Bulk vacancies introduce states about 0.3 eV below the edge of the bulk conduction band.

引用

页码：7709 / 7715

页数：7

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