Lattice dynamics of cubic BN

被引：31
作者：
Parlinski, K [1 ]
机构：
[1] Inst Nucl Phys, PL-31342 Krakow, Poland
来源：
JOURNAL OF ALLOYS AND COMPOUNDS | 2001年 / 328卷 / 1-2期
关键词：
phonon dispersion relations; ab initio calculations;
D O I：
10.1016/S0925-8388(01)01329-9
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The ab initio calculations of the phonon dispersion curves and the density of state of cubic boron nitrade has been performed using the density functional theory and the direct method with 2 X 2 X 2 supercell. The infrared active longitudinal mode frequency has been found from the elongated supercell 1 X 1 X 10. (C) 2001 Elsevier Science B.V. All rights reserved.
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页码：97 / 99
页数：3
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