Momentum-matrix-element calculation using pseudopotentials

被引：182

作者：

Kageshima, H ^{[1
]}

Shiraishi, K ^{[1
]}

机构：

[1] NTT, Basic Res Labs, Atsugi, Kanagawa 24301, Japan

来源：

PHYSICAL REVIEW B | 1997年 / 56卷 / 23期

关键词：

D O I：

10.1103/PhysRevB.56.14985

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A method of calculating momentum matrix elements using pseudopotentials is proposed. A core-repair term is introduced in the method to eliminate errors created by the poor representation of the atomic core region by the pseudopotentials. Calculating the core-repair term requires fewer computational resources especially for separable form pseudopotentials. This approach is suitable for non-norm-conserving pseudopotentials as well as general norm-conserving pseudopotentials. The effectiveness of the method is verified for various isolated atoms. The method is also applied to calculate momentum matrix elements for planar polysilane, planar siloxene, gallium arsenide, and gallium nitride.

引用

页码：14985 / 14992

页数：8

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