Ab initio studies of phonons in MgO by the direct method including LO mode

被引：55

作者：

Parlinski, K ^{[1
]}

Lazewski, J

Kawazoe, Y

机构：

[1] Tohoku Univ, Inst Mat Res, Sendai, Miyagi 9808577, Japan

[2] Inst Nucl Phys, PL-31342 Krakow, Poland

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2000年 / 61卷 / 01期

关键词：

inorganic compounds; ab initio calculations; lattice dynamics; phonons;

D O I：

10.1016/S0022-3697(99)00226-7

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The ab initio method within the local-density approximation is applied to calculate the Hellmann-Feynman forces for the cubic and elongated supercells of the polar MgO crystal. From these forces, using the direct method, the phonon dispersion relations and the phonon density of states are derived. The LO/TO splitting was extracted from phonon frequencies found within the elongated supercell. (C) 1999 Elsevier Science Ltd. All rights reserved.

引用

页码：87 / 90

页数：4

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