Influence of gradient corrections on the bulk and surface properties of TiO2 and SnO2

被引：163

作者：

Goniakowski, J ^{[1
]}

Holender, JM ^{[1
]}

Kantorovich, LN ^{[1
]}

Gillan, MJ ^{[1
]}

White, JA ^{[1
]}

机构：

[1] UNIV CAMBRIDGE, CAVEVDISH LAB, CONDENSED MATTER THEORY GRP, CAMBRIDGE CB3 0HE, ENGLAND

来源：

PHYSICAL REVIEW B | 1996年 / 53卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.53.957

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First-principles calculations based on density-functional theory and the pseudopotential method have been used to investigate the influence of gradient corrections to the standard local-density-approximation technique on the equilibrium structure and energetics of rutile TiO2 and SnO2 perfect crystals and their (110) surfaces. We find that gradient corrections increase the calculated lattice parameters by roughly 3%, as has been found for other types of material. Gradient corrections give only very minor changes to the equilibrium surface structure, but reduce the surface energies by about 30%.

引用

页码：957 / 960

页数：4

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