First principles study on electronic structure and optical properties of
novel Na-hP4 high pressure phase
(1. Department of Basic Teaching, Hunan Institute of Technology, Hengyang 421000, China;
2. School of Metallurgical Science and Engineering, Central South University, Changsha 410083, China)
2. School of Metallurgical Science and Engineering, Central South University, Changsha 410083, China)
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.
Key words: first principles; novel Na-hP4 phase; high pressure phase; density functional theory; electronic structure; optical properties