TY - JOUR
T1 - Role of screened exact exchange in accurately describing properties of transition metal oxides
T2 - Modeling defects in LaAlO3
AU - El-Mellouhi, Fedwa
AU - Brothers, Edward N.
AU - Lucero, Melissa J.
AU - Scuseria, Gustavo E.
PY - 2013/12/3
Y1 - 2013/12/3
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84890706140&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.88.214102
DO - 10.1103/PhysRevB.88.214102
M3 - Article
AN - SCOPUS:84890706140
SN - 1098-0121
VL - 88
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 21
M1 - 214102
ER -