Dynamics and polarization of group-III nitride lattices:: A first-principles study

被引：97

作者：

Bechstedt, F ^{[1
]}

Grossner, U ^{[1
]}

Furthmüller, J ^{[1
]}

机构：

[1] Univ Jena, Inst Festkorpertheorie & Theoret Opt, D-07743 Jena, Germany

来源：

PHYSICAL REVIEW B | 2000年 / 62卷 / 12期

关键词：

D O I：

10.1103/PhysRevB.62.8003

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a comprehensive picture of dynamical and electrostatic properties of boron, aluminum, gallium, and indium nitride. Our investigations are based on first-principles calculations within the density-functional theory and the local-density approximation. Starting from a careful investigation of the structure of the wurtzite ana zinc-blende polytypes, important properties of the nitride lattices are studied. Among them are the dynamical charges and the spontaneous polarization field. The phonon dispersion relations are presented for the four group-ill nitrides. Chemical trends are derived and related to the different strengths of covalent and ionic bonding.

引用

页码：8003 / 8011

页数：9

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