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
收藏
页码：1583 / 1587
页数：5
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