中国物理B ›› 2008, Vol. 17 ›› Issue (10): 3867-3874.doi: 10.1088/1674-1056/17/10/053
蔡灵仓1, 胡翠娥2, 曾召益2, 程 艳2, 陈向荣3
Hu Cui-E(胡翠娥)a), Zeng Zhao-Yi(曾召益)a), Cheng Yan(程艳)a), Chen Xiang-Rong(陈向荣)a)b)†, and Cai Ling-Cang(蔡灵仓)c)
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 {$\Th$} at different pressures and different temperatures are also obtained successfully.
中图分类号: (Density functional theory, local density approximation, gradient and other corrections)