Ab initio phonon dispersions for PbTe

Jiming An; Alaska Subedi; D. J. Singh

doi:10.1016/j.ssc.2008.09.027

Ab initio phonon dispersions for PbTe

Jiming An, Alaska Subedi, D. J. Singh

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English
Pages (from-to)	417-419
Number of pages	3
Journal	Solid State Communications
Volume	148
Issue number	9-10
DOIs	https://doi.org/10.1016/j.ssc.2008.09.027
Publication status	Published - 1 Dec 2008
Externally published	Yes

Keywords

A. PbTe
D. Phonons

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10.1016/j.ssc.2008.09.027

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title = "Ab initio phonon dispersions for PbTe",

abstract = "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.",

keywords = "A. PbTe, D. Phonons",

author = "Jiming An and Alaska Subedi and Singh, \{D. J.\}",

year = "2008",

month = dec,

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doi = "10.1016/j.ssc.2008.09.027",

language = "English",

volume = "148",

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journal = "Solid State Communications",

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TY - JOUR

T1 - Ab initio phonon dispersions for PbTe

AU - An, Jiming

AU - Subedi, Alaska

AU - Singh, D. J.

PY - 2008/12/1

Y1 - 2008/12/1

N2 - 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.

AB - 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.

KW - A. PbTe

KW - D. Phonons

U2 - 10.1016/j.ssc.2008.09.027

DO - 10.1016/j.ssc.2008.09.027

M3 - Article

AN - SCOPUS:54049086891

SN - 0038-1098

VL - 148

SP - 417

EP - 419

JO - Solid State Communications

JF - Solid State Communications

IS - 9-10

ER -

Ab initio phonon dispersions for PbTe

Abstract

Keywords

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