Ab initio phonon dispersions for PbTe

被引：91

作者：

An, Jiming ^{[1
,2
]}

Subedi, Alaska ^{[1
,3
]}

Singh, D. J. ^{[1
]}

机构：

[1] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA

[2] Wuhan Univ Technol, Wuhan 430070, Peoples R China

[3] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA

来源：

SOLID STATE COMMUNICATIONS | 2008年 / 148卷 / 9-10期

关键词：

PbTe; Phonons;

D O I：

10.1016/j.ssc.2008.09.027

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We report first principles calculations of the phonon dispersions of PbTe both for its observed structure and under compression. At the experimental lattice parameter we find a near instability of the optic branch at the zone center, in accord with experimental observations. This hardens quickly towards the zone boundary. There is also a very strong volume dependence of this mode, which is rapidly driven away from an instability by compression. These results are discussed in relation to the thermal conductivity of the material. (C) 2008 Elsevier Ltd. All rights reserved.

引用

页码：417 / 419

页数：3

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