Lattice dynamics of boron nitride

被引：8

作者：

Alves, HWL

Alves, JLA

Castineira, JLP

Leite, JR

机构：

[1] FUNREI, Dept Ciencias Nat, BR-36300000 Sao Koao Del Rei, MG, Brazil

[2] Univ Fed Uberlandia, Dept Ciencias Fis, BR-38400902 Uberlandia, MG, Brazil

[3] Univ Sao Paulo, Inst Fis, Dept Fis Mat & Mecan, LNMS, BR-05389970 Sao Paulo, Brazil

来源：

MATERIALS SCIENCE AND ENGINEERING B-SOLID STATE MATERIALS FOR ADVANCED TECHNOLOGY | 1999年 / 59卷 / 1-3期

关键词：

boron nitride; LAPW method; lattice dynamics; frozen phonons; shell model;

D O I：

10.1016/S0921-5107(98)00327-4

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Using the density-functional theory within the full potential linear augmented plane-wave (FP-LAPW) method, we have calculated ab initio the equation of state and the principal phonon modes in cubic boron nitride (c-BN), including their pressure dependence and the amplitude of the eigendisplacements. A good agreement with the experiments is obtained, whenever a comparison is possible: in fact, most of the results are predictions. A ten-parameter valence overlap shell model (VOSM) was constructed and we obtained the phonon dispersion curves, elastic constants and effective charges. Our results were compared with calculated theoretical data for c-BN and for other III-V materials and we found that the lattice dynamics properties for cubic boron nitride is very close to those of diamond. (C) 1999 Elsevier Science S.A. All rights reserved.

引用

页码：264 / 267

页数：4

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