Electronic structure and ground-state properties of Na2Po: A first-principles study

Self-consistent scalar-relativistic band structure calculations have been performed to investigate the electronic structure and ground-state properties of Na2Po in cubic antifluorite (anti-CaF2-type) structure using the linear muffin-tin orbital in its tight-binding representation (TB-LMTO) method. Ground state properties such as equilibrium lattice constant and bulk modulus were calculated. The results of the electronic structure calculations show that Na2Po is direct bandgap semiconductor.