Adaptive-coordinate electronic structure of 3d bands:: TiO2

被引：15

作者：

Hamann, DR ^{[1
]}

机构：

[1] AT&T Bell Labs, Lucent Technol, Murray Hill, NJ 07974 USA

来源：

PHYSICAL REVIEW B | 1997年 / 56卷 / 23期

关键词：

D O I：

10.1103/PhysRevB.56.14979

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Using TiO2 as a test case, the ability of adaptive curvilinear coordinates to converge 3d bands with a modest number of plane waves is demonstrated. The new generalized gradient approximation of Perdew, Burke, and Ernzerhof is found to make accurate structural predictions for TiO2. Criteria for selecting the local components of pseudopotentials are discussed.

引用

页码：14979 / 14984

页数：6

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