Role of screened exact exchange in accurately describing properties of transition metal oxides: Modeling defects in LaAlO3

Fedwa El-Mellouhi, Edward N. Brothers, Melissa J. Lucero, and Gustavo E. Scuseria
Phys. Rev. B 88, 214102 – Published 3 December 2013


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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  • Received 4 August 2013


©2013 American Physical Society

Authors & Affiliations

Fedwa El-Mellouhi1,2,*, Edward N. Brothers1,†, Melissa J. Lucero3, and Gustavo E. Scuseria3,4,5

  • 1Chemistry Department, Texas A&M at Qatar, Texas A&M Engineering Building, Education City, Doha, Qatar
  • 2Physics Department, Texas A&M at Qatar, Texas A&M Engineering Building, Education City, Doha, Qatar
  • 3Department of Chemistry, Rice University, Houston, Texas 77005-1892, USA
  • 4Department of Physics and Astronomy, Rice University, Houston, Texas 77005-1892, USA
  • 5Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589, Saudi Arabia

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Vol. 88, Iss. 21 — 1 December 2013

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