Elastic and Thermodynamic Properties of CdSe from First-Principles Calculations

The lattice parameters, bulk modulus, phase transition pressure, and temperature dependencies of the elastic constants cij of CdSe are investigated by using the Cambridge Serial Total Energy Package （CASTEP） program in the frame of Density Functional Theory （DFT）. It is found that the phase transiti...

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Bibliographic Details
Published inCommunications in theoretical physics Vol. 50; no. 7; pp. 220 - 226
Main Authors Jia-Jin, Tan, Yan, Cheng, Wen-Jun, Zhu, Qing-Quan, Gou
Format Journal Article
LanguageEnglish
Published IOP Publishing 15.07.2008
Subjects
密度功能函数
弹性分析
热力学
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Summary:The lattice parameters, bulk modulus, phase transition pressure, and temperature dependencies of the elastic constants cij of CdSe are investigated by using the Cambridge Serial Total Energy Package （CASTEP） program in the frame of Density Functional Theory （DFT）. It is found that the phase transitions from the ZB structure to the RS structure and from WZ structure to RS structure are 2.2 GPa and 2.8 GPa, respectively. Our results agree well with the available experimental data and other theoretical results. The aggregate elastic modulus （B, G, E, A ）, the Poisson＇s ratio （v）, the Griuneisen parameter （γ）, the Debye temperature θD on pressure and temperature are also successfully obtained.
Bibliography:11-2592/O3
elastic properties, thermodynamic properties, density functional theory, CdSe
O551
ISSN:0253-6102
DOI:10.1088/0253-6102/50/1/42