A First Principle Study of Electronic Structure of In₂ZnTiO₆

摘要

The full potential Linearized augmented plane wave (FLAPW) method is employed to study the ground state and crystal properties of In₂ZnTiO₆. The electronic-energy band structure, site and angular-momentum decomposed density of states and charge-density contours of double perovskite In₂ZnTiO₆ are calculated by the FLAPW method with the generalized-gradient approximation using density-functional theory. From the analysis of density of states, we conclude that there is hybridization of Ti-d state with the O-p state, which implies that the interaction between the atoms of these two is highly covalent which is consistent with the calculation of electronic band structure as well as charge density studies. The equilibrium values, bulk modulus, and its pressure derivative have been estimated through optimization of the crystal structure of this material.