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Moore, Elaine
(2007).
DOI: https://doi.org/10.1103/PhysRevB.76.195107
Abstract
We have investigated the electronic and magnetic properties of the mixed oxide α−FeCrO3 and compared it to the parent oxides α−Fe2O3 and α−Cr2O3. Density functional theory B3LYP calculations with the nonlocal Hartree-Fock exchange contribution reduced from 20% to 10% were found to reproduce the band gaps of α-Fe2O3 and α−Cr2O3 remarkably well. Optimized cell constants also agreed very well with experimental values. Thus, this method was used to study α−FeCrO3. α−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 α−FeCrO3 is predicted to be close in value to that of α−Fe2O3. For ordered α−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 α−Fe2O3.