Abstract
Suitable spintronic materials have been screened out using a combinatorial computational approach from 45 sets of TiO2 rutile doped with double impurities, Ti14M1M2O32 (M1, M2 = Cr, Mn, Fe, Co, Ni, Mo, Ru, W, Re and Os, M1 ≠ M2) on the basis of the electronic and magnetic properties of these systems. The advantages of doping TiO2 with double impurities instead of single impurities are investigated in this work. The total moment of the systems, the local magnetic moments of the impurities and their oxidation states have been computed using ab initio calculations. The study reveals a free flow of charge carriers and the half-metallic nature in Fe- and W-doped TiO2 rutile.
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