First Principle Study of structural and electronic properties of cubic inverse perovskite Ca3PbO

Antiperovskite materials have wide range of applications because of their unusual technological applications. An analysis of structural and electronic properties of Ca3PbO in cubic inverse perovskite phase has been made using first principle density functional theory (DFT). Exchange and correlation effects are taken into account by a generalized gradient approximation (GGA). The structural properties including the lattice constant, the bulk modulus and the pressure derivative of bulk modulus are calculated. The results of our calculations are in good agreement with other experimental and theoretical results. In addition to this, the band gap is also computed by plotting electronic band structure.