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Document Details
Document Type
:
Article In Journal
Document Title
:
Role of screened exact exchange in accurately describing properties of transition metal oxides: Modeling defects in LaAlO3
Role of screened exact exchange in accurately describing properties of transition metal oxides: Modeling defects in LaAlO3
Document Language
:
English
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.
ISSN
:
1098-0121
Journal Name
:
PHYSICAL REVIEW B
Volume
:
88
Issue Number
:
21
Publishing Year
:
1434 AH
2013 AD
Article Type
:
Article
Added Date
:
Sunday, July 16, 2017
Researchers
Researcher Name (Arabic)
Researcher Name (English)
Researcher Type
Dr Grade
Email
F El-Mellouhi
El-Mellouhi, F
Researcher
E Brothers
Brothers, E
Researcher
M Lucero
Lucero, M
Researcher
G Scuseria
Scuseria, G
Researcher
Files
File Name
Type
Description
42026.pdf
pdf
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