Generalized Wannier functions:: An efficient way to construct ab-initio tight-binding parameters for group-III nitrides

被引：6

作者：

Wahn, M. ^{[1
]}

Neugebauer, J. ^{[1
]}

机构：

[1] Max Planck Inst Eisenforsch GmbH, D-40237 Dusseldorf, Germany

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2006年 / 243卷 / 07期

关键词：

D O I：

10.1002/pssb.200565475

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

An ab-initio tight-binding (TB) parametrization has successfully been accomplished for the group-III nitrides GaN and InN as well as for GaAs. The approach allows for multi-scale electronic structure calculations while conserving the accuracy of the atomic scale. The method has been implemented into the plane-wave pseudopotential code S/PHI/nX (http://www.sthingx.de [1]). Based on it we have performed careful checks of the efficiency (number of non-vanishing matrix elements of the TB Hamiltonian) and the accuracy (description of the bandstructure in comparison to the plane-wave basis). The effect of different exchange-correlation functionals (LDA, EXX) has also been investigated.

引用

页码：1583 / 1587

页数：5