中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Phase Transition and Phonon Spectrum of Zinc-Blende Structure ZnX (X = S, Se, Te)

文献类型:期刊论文

作者J. J. Tan ; G. F. Ji ; X. R. Chen ; Q. Q. Gou
刊名Communications in Theoretical Physics
出版日期2010
卷号53期号:6页码:1160-1166
关键词phase transition elasticity phonon dispersion order elastic constants ab-initio calculations high-pressure phase optical-properties electronic-structure molecular-dynamics crystal-structure absorption-edge zinc selenide znte
ISSN号0253-6102
中文摘要Calculations have been performed to investigate the pressure-induced solid-solid phase transitions and the mechanical stability for three zinc-blende II-VI semiconductor compounds: ZnS, ZnSe, ZnTe by ab initio plane-wave pseudopotential density functional theory (DFT). Using the generalized gradient approximation (GGA) for exchange and correlation in the scheme of Perdew-Wang 1991 (PW91), the ground state properties and equation of state are obtained, which are well consistent with the experimental data available and other calculations. On the basis of the forth-order Birch-Murnaghan equation of states, the transition pressures P(t) are determined through the analysis of enthalpy variation with pressure. A linear-response approach is used to calculate the frequencies of the phonon dispersion. Finally, by the calculations of phonon frequencies, some thermodynamic properties such as the vibrational contribution to the Helmholtz free energy (F), enthalpy (H), entropy (S), and the heat capacity (C(V)) are also successfully obtained
原文出处://WOS:000278904200034
公开日期2012-04-13
源URL[http://210.72.142.130/handle/321006/31466]  
专题金属研究所_中国科学院金属研究所
推荐引用方式
GB/T 7714
J. J. Tan,G. F. Ji,X. R. Chen,et al. Phase Transition and Phonon Spectrum of Zinc-Blende Structure ZnX (X = S, Se, Te)[J]. Communications in Theoretical Physics,2010,53(6):1160-1166.
APA J. J. Tan,G. F. Ji,X. R. Chen,&Q. Q. Gou.(2010).Phase Transition and Phonon Spectrum of Zinc-Blende Structure ZnX (X = S, Se, Te).Communications in Theoretical Physics,53(6),1160-1166.
MLA J. J. Tan,et al."Phase Transition and Phonon Spectrum of Zinc-Blende Structure ZnX (X = S, Se, Te)".Communications in Theoretical Physics 53.6(2010):1160-1166.

入库方式: OAI收割

来源:金属研究所

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