Theoretical investigations on elastic and thermodynamic properties of CdTe

Yuhong Huang, Wanqi Jie, Gangqiang Zha

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

The elastic and thermodynamic properties of CdTe are studied under a pressure up to 8GPa and at a temperature range of 0~900K, by density functional theory as well as quasiharmonic Debye model. The calculated bulk modulus B and its derivative B′ are consistent with the values fitted according to Debye model, which confirms the applicability of Debye model to CdTe. Heat capacity C v, Grüneisen parameter γ and thermal expansion coefficient decrease with pressure, but increase with temperature. It is an opposite case for Debye temperatureΘ. The results may be instructive for CdTe to be applied in extreme conditions.

Original languageEnglish
Title of host publicationAdvanced Research on Material Science and Environmental Science
Pages192-196
Number of pages5
DOIs
StatePublished - 2012
Event2nd International Conference on Material Science, Environmental Science and Computer Science, MSESCS 2012 - Wuhan, China
Duration: 25 Aug 201226 Aug 2012

Publication series

NameAdvanced Materials Research
Volume534
ISSN (Print)1022-6680

Conference

Conference2nd International Conference on Material Science, Environmental Science and Computer Science, MSESCS 2012
Country/TerritoryChina
CityWuhan
Period25/08/1226/08/12

Keywords

  • CdTe
  • Elastic properties
  • First principle
  • Quasi-harmonic Debye model
  • Thermodynamic properties

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