Efficient k•p method for the calculation of total energy and electronic density of states -: art. no. 233104

被引：7

作者：

Iannuzzi, M

Parrinello, M

机构：

[1] Swiss Ctr Sci Comp, CSCS, CH-6928 Manno, Switzerland

[2] ETH Honggerberg HCI, CH-8093 Zurich, Switzerland

来源：

PHYSICAL REVIEW B | 2001年 / 64卷 / 23期

关键词：

D O I：

10.1103/PhysRevB.64.233104

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

An efficient method for calculating the electronic structure in large systems with a fully converged Brillouin zone sampling is presented. The method is based on a k.p-like approximation developed in the framework of the density-functional perturbation theory. The reliability and efficiency of the method are demonstrated in test calculations on Ar and Si supercells.

引用

页数：4

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