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). 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. © 2013 American Physical Society.
author list (cited authors)
El-Mellouhi, F., Brothers, E. N., Lucero, M. J., & Scuseria, G. E.