First-principles study of the mixed oxide alpha-FeCrO3.
Physical Review B, 76(19),
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We have investigated the electronic and magnetic properties of the mixed oxide alpha-FeCrO3 and compared it to the parent oxides alpha-Fe2O3 and alpha-Cr2O3. DFT B3LYP calculations with the non-local Hartree-Fock exchange contribution reduced from 20% to 10% were found to reproduce the band gaps of alpha-Fe2O3 and alpha-Cr2O3 remarkably well. Optimised cell constants also agreed very well with experimental values. Thus this method was used to study alpha-FeCrO3. alpha-FeCrO3 is predicted to be a charge-transfer insulator with O(2p) and Cr(3d) predominating in the upper edge of the valence band and Fe(3d) in the lower edge of the conduction band. The direct band gap of alpha-FeCrO3 is predicted to be close in value to that of alpha-Fe2O3. For ordered alpha-FeCrO3 the lowest energy is found for chromium ions occupying the sites related by the c glide plane. The antiferromagnetic ground state of this oxide is found to be that with magnetic ordering as in alpha-Fe2O3.
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