Ab initio lattice dynamics of sapphire

被引：41

作者：

Heid, R ^{[1
]}

Strauch, D

Bohnen, KP

机构：

[1] Univ Regensburg, Inst Theoret Phys, D-93049 Regensburg, Germany

[2] Forschungszentrum Karlsruhe, Inst Festkorperphys, D-76021 Karlsruhe, Germany

来源：

PHYSICAL REVIEW B | 2000年 / 61卷 / 13期

关键词：

D O I：

10.1103/PhysRevB.61.8625

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Structural and lattice dynamical properties of sapphire are investigated within the framework of density functional perturbation theory. We obtain weak anisotropies in the dielectric tensor and in the Born effective charges. The theoretical phonon dispersions are found to be in very satisfactory agreement with available experimental data.

引用

页码：8625 / 8627

页数：3

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