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

Abstract

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.

  • Figure
  • Figure
  • Figure
  • Received 4 August 2013

DOI:https://doi.org/10.1103/PhysRevB.88.214102

©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

  • *fadwa.el_mellouhi@qatar.tamu.edu
  • ed.brothers@qatar.tamu.edu

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 88, Iss. 21 — 1 December 2013

Reuse & Permissions
Access Options
Event
Physics Next Workshops
March 20, 2017

The American Physical Society is initiating a new series of international workshops. These Physics Next workshops will be aimed at fostering new and emerging areas of physics research, focusing on topics that straddle traditional subject boundaries and are starting to “emerge from the noise.”

The first workshop is titled “Physics Next: Materials Design and Discovery,” and will take place on May 15 -17, 2017. More information.

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×