Computation of Electronic Structure and Ground State Properties of NaZnF3

The electronic structure and the ground state properties of fluoroperovskite compound NaZnF3 in the orthorhombic and cubic phases has been studied by means of self- consistent Tight Binding Linear Muffin - Tin Orbital (TB-LMTO) method. The NaZnF3 crystallizes in the orthorhombic structure at ambient condition and at high temperature it crystallizes in cubic structure. The total energies for the subjected compound were calculated as a function of reduced volume for both orthorhombic and cubic structure. The calculated total energies as a function of volume were fitted to the Birch EOS to obtain the ground state properties. The calculated ground state properties of these compounds are in good agreement with the experimental results. The total density of states and the band structure of NaZnF3 were calculated and are plotted at ambient pressure as well as at high pressure. Between the two structures, orthorhombic structure is found to be stable phase. Cubic NaZnF3 is found to be an indirect bandgap insulator with gap occurring between Γ − R points. Whereas orthorhombic NaZnF3 is found to be a direct band gap insulator with gap occurring at Γ - points