关键词: 第一性原理计算, 能带结构, 弹性系数, 德拜温度

Abstract:

 An investigation on energy band structures, density of states, elastic coefficients and Debye temperature  of Se and Te at ambient pressure was conducted via  first-principles calculations based on density functional theory (DFT). The results show that Se is an indirect band gap semiconductor and Te is a direct band gap one. The valence bands and conduction bands are mainly  the contributions of the outermost p electrons. Moreover, the  calculated results of elastic coefficients indicate that the hexagonal structures of Se and Te are mechanically stable at ambient pressure, and their Debye temperatures are 263 K and 315 K, respectively.

Key words: first-principles calculation, energy band structure, elastic coefficient, Debye temperature