抽象的

Electronic structure study of double perovskite:Afirst principle approach

Ashwani Kumar, D.P.Ojha

The full potential Linearized augmented plane wave (FLAPW) method is employed to study the ground state and crystal properties of In2MgTiO6. The electronic-energy band structure, site and angular-momentum decomposed density of states and charge-density contours of double perovskite In2MgTiO6 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 covalentwhich is consistentwith the calculation of electronic band structure aswell 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.