First-principles investigation of the physical properties of XSb2O6 (X = Ca, Sr, Ba) and YAs2O6 (Y = Mn, Co)

Abstract

The electronic structure and some of its derived properties of XSb2O6 (X = Ca, Sr, Ba) and YAs2O6 (Y= Mn, Co) compounds have been investigated. The calculations have been performed using the full-potential linearized augmented plane wave plus local orbitals and the ultra-soft pseudo-potentials method. The exchange-correlation potential has been treated using the generalized gradient approximation (GGA) as parameterized by Perdew-Burke-Ernzerhof (PBE). The optimized lattice parameters are found to be in good accord with experiment. Features such as bulk modulus and its pressure derivative, electronic band structure and density of states of trigonal XSb2O6 (X = Ca, Sr, Ba) and YAs2O6 (Y= Mn, Co) are reported. The computed electronic band structures show that in the XSb2O6 (X = Ca, Sr, Ba) the material of interest is an indirect band-gap (K-Г) semiconductor. YAs2O6 (Y= Mn, Co) are magnetic semiconductor and expected to be potential candidate for application in spintronics. Moreover, the optical properties of the material in question are also examined and discussed.