Electronic structure study of double perovskite: A first principle approach

Author(s): Ashwani Kumar*1, D.P.Ojha

The full potentialLinearized augmented planewave (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 FLAPWmethod with the generalized-gradient approximation using density-functional theory. Fromthe analysis of densityof states,we conclude that there is hybridization ofTi-d statewith theO-p state,whichimplies that the interaction between the atoms of these two is highly covalentwhich is consistentwith the calculation of electronic band structure as well as charge density studies.The equilibriumvalues,bulkmodulus, and its pressure derivative have been estimated through optimization of the crystal structure of thismaterial.

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