The Structural And Electronic Properties Of Cubic AgMO_3 (M=Nb, Ta) By First Principles Calculations

摘要

We report the electronic structure of the AgMO_3(M=Nb, Ta) within the frame work of density functional theory and calculations are performed within the generalized gradient approximation (GGA) by using ultrasoft pseudopotentials. The calculated equilibrium lattice parameters and volumes are extracted from fitting of Birch third order equation of state and which are reasonable agreement with the available experimental results.The density of states, band structure of Ag(Nb, Ta)O_3reveals that the valance bands mostly occupied with O-2p and O-2s states and whereas conduction band occupied with Nb (Ta) 4d(5d) states including less contribution from Ag 5s states.