First-principles calculations for electronic, optical and thermodynamic properties of ZnS
文献类型：期刊论文
| 作者 | C. E. Hu ; Z. Y. Zeng ; Y. Cheng ; X. R. Chen ; L. C. Cai |
| 刊名 | Chinese Physics B
 |
| 出版日期 | 2008 |
| 卷号 | 17期号:10页码:3867-3874 |
| 关键词 | density functional theory electronic structure optical property thermodynamics property molecular-dynamics phase-transition pressure wurtzite energy nanobelts cdse gaas |
| ISSN号 | 1674-1056 |
| 中文摘要 | The electronic, optical and thermodynamic properties of ZnS in the zinc-blende (ZB) and wurtzite (WZ) structures are investigated by using the plane-wave pseudopotential density functional theory (DFT). The results obtained are consistent with other theoretical results and the available experimental data. When the pressures are above 20.5 and 27 GPa, the ZB-ZnS and the WZ-ZnS are converted into indirect gap semiconductors, respectively. The critical point structure of the frequency-dependent complex dielectric function is investigated and analysed to identify the optical transitions. Moreover, the values of heat capacity C(v) and Debye temperature e at different pressures and different temperatures are also obtained successfully. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32811]  |
| 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 | C. E. Hu,Z. Y. Zeng,Y. Cheng,et al. First-principles calculations for electronic, optical and thermodynamic properties of ZnS[J]. Chinese Physics B,2008,17(10):3867-3874. |
| APA | C. E. Hu,Z. Y. Zeng,Y. Cheng,X. R. Chen,&L. C. Cai.(2008).First-principles calculations for electronic, optical and thermodynamic properties of ZnS.Chinese Physics B,17(10),3867-3874. |
| MLA | C. E. Hu,et al."First-principles calculations for electronic, optical and thermodynamic properties of ZnS".Chinese Physics B 17.10(2008):3867-3874. |
入库方式： OAI收割
来源：金属研究所
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