Local structure, magnetic and electronic properties of N-doped α-Cr2O3 from the first-principles AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2013.08.042

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Highlights • Periodic DFT has been used to model N-doped chromium oxide. • Atomic distortion implies the occurrence of a local polarization. • A local state is detected 0.3 eV above the edge of the upper VB. • Magnetic moment of 0.84 μB is found in the doped material. First-principles calculations based on the density functional theory (DFT) within the generalized gradient approximation (GGA) have been used to study the defective α-Cr2O3 crystal. Structural, electronic and magnetic properties have been investigated in the periodic crystalline structure containing one and/or two N impurities. Local structure of defective region reveals a polarization around the impurity due to the atomic distortions. Presence of the N atom reduces the band-gap width of the material. The dopant might induce a local energy state within the band-gap region for some specific impurity concentrations. Discovered changes upon the magnetic properties imply that chromium oxide might not act as an antiferromagnetic substance in the presence of N imperfection.