First principles study on electronic structure and optical properties ofnovel Na-hP4 high pressure phase

来源期刊：中国有色金属学报(英文版)2010年第6期

论文作者：施毅敏 叶绍龙

Key words：first principles; novel Na-hP4 phase; high pressure phase; density functional theory; electronic structure; optical properties

Abstract: The electronic structure and optical properties of novel Na-hP4 high pressure phase at different pressures (260, 320, 400 and 600 GPa) were investigated by the density functional theory (DFT) with the generalized gradient approximation (GGA) for the exchange and correlation energy. The band structure along the higher symmetry axes in the Brillouin zone, the density of states (DOS) and the partial density of states (PDOS) were presented. The band gap increases and the energy band expands to some extent with the pressure increasing. The dielectric function, reflectivity, energy-loss function, optical absorption coefficient, optical conductivity, refractive index and extinction coefficient were calculated for discussing the optical properties of Na-hP4 high pressure phase at different pressures.

基金信息：the National Natural Science Foundation of China