Role of screened exact exchange in accurately describing properties of transition metal oxides: Modeling defects in LaAlO3
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The properties of many intrinsic defects in the wide-band-gap semiconductor LaAlO3 are studied using the screened hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE) [J. Chem. Phys. 118, 8207 (2003)]. As in pristine structures, exact exchange included in the screened hybrid functional alleviates the band-gap underestimation problem, which is common to semilocal functionals; this allows accurate prediction of defect properties. We propose correction-free defect energy levels for bulk LaAlO3 computed using HSE that might serve as a guide in the interpretation of photoluminescence experiments.
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El-Mellouhi, Fedwa, Brothers, Edward N., Lucero, Melissa J., et al.. "Role of screened exact exchange in accurately describing properties of transition metal oxides: Modeling defects in LaAlO3." Physical Review B, 88, no. 21 (2013) American Physical Society: https://doi.org/10.1103/PhysRevB.88.214102.