Determination of Structural and Possible Ferromagnetic Properties of Compounds: First Principle Approach

Abstract

The total energy calculations of structural and magnetic properties of a six atom supercell of pure, binary, tetragonal structure SnO₂ at x =0 and twelve atom supercells of ternary transition metal oxides  at x =0.25, 0.50, 0.75 and 1.00 were simulated using first-principles calculations within the framework of generalized gradient approximation (GGA) for spintronic utilities. Doping Cr with wide band gap SnO₂ has the effect of transition from a non-mental to metallic state.The calculated magnetic moment at x = 0.25 is 1.9976 , x = 0.50 is 3.9309 ,x=0.75 is 5.8831  and x=1.00 is 7.8271 . The room temperature ferromagnetism attained in this study is apparent in Sn substitution with Cr atom.