AB-Initio study of the structural and electronic properties of the double perovskite Ba2InTaO6 Estudio AB-Initio de las propiedades estructurales y electrónicas de la doble Perovskita Ba2InTaO6

Abstract

The double Perovskites materials with the formula A2 BB’O6 has been studied thoroughly in the past years due to its versatility, which allow to include the alkaline earth ions in A sites and transition metals in B and B’sites, giving origin to several physical properties with various industrials applications. In this work the structural and electronic properties of Ba2 InTaO6 are studied, material that is particularly interesting due to its possible application to the development of dielectric resonators and microwave signal filters on mobile phones and other wireless devices. Using ab-initio computational model, based on the Density Funtional Theory (DFT), and starting from spacial group Fm-3m, we calculate lattice parameters, equilibrium energies and equations of state among other quantities. The energy minimization as a function of volume allows to obtain a attice constant of 15.861 Bohr. The results of electronic density of states (DOS) show that the double Perovskite Ba2 InTaO6 has an indirect gap of ~ 4.25 eV.