Effects of exchange, correlation, and numerical approximations on the computed properties of the rutile TiO2 (100) surface

被引：81

作者：

Muscat, J ^{[1
]}

Harrison, NM

Thornton, G

机构：

[1] Daresbury Lab, CCLRC, Warrington WA4 4AD, Cheshire, England

[2] Univ Manchester, Surface Sci Res Ctr, Manchester M13 9PL, Lancs, England

[3] Univ Manchester, Dept Chem, Manchester M13 9PL, Lancs, England

来源：

PHYSICAL REVIEW B | 1999年 / 59卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.59.2320

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present fully converged, all-electron, ab initio calculations of the structural relaxation at the TiO2(100)-(1 x 1) surface. The effects of electron exchange, correlation, and various numerical approximations are isolated and quantified. We find that the predicted relaxations are insensitive to the treatment of exchange and correlation, but do depend on numerical approximations. The results of previous ab initio calculations are discussed in the light of these findings. [S0163-1829(99)05003-1].

引用

页码：2320 / 2326

页数：7

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