Electronic band structure calculation and structural stability of high pressure phases of selenium

Abstract

We report a detailed theoretical calculation of the electronic band structure of Se in hexagonal and monoclinic phases under pressure using tight-binding linear muffin-tin orbital method (TB-LMTO) within local density approximation (LDA). Apart from the electronic band structure and structural stability calculations, the density of states (DOS) and Fermi energies ( E F) at various pressures are calculated. The calculated lattice parameters, transition pressure, bulk modulus and the pressure–volume relation are found to be in good agreement with recent experimental results. Further, we have also calculated the electronic specific heat coefficient in the monoclinic phase, which decreases with the increase in pressure.