Phase Transition and Phonon Spectrum of Zinc-Blende Structure ZnX (X = S, Se, Te)

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	Phase Transition and Phonon Spectrum of Zinc-Blende Structure ZnX (X = S, Se, Te)
	J. J. Tan; G. F. Ji; X. R. Chen; Q. Q. Gou
	2010
发表期刊	Communications in Theoretical Physics
ISSN	0253-6102
卷号	53 期号:6 页码:1160-1166
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
部门归属	[tan jia-jin; chen xiang-rong; gou qing-quan] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [ji guang-fu] china acad engn phys, natl key lab shock wave & detonat phys, mianyang 621900, peoples r china. [chen xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;chen, xr (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;xrchen@126.com
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
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WOS记录号	WOS:000278904200034
引用统计	被引频次：31[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31466
专题	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.