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 | |
| 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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