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 TypeDr GradeEmail
F El-MellouhiEl-Mellouhi, F Researcher  
E BrothersBrothers, E Researcher  
M LuceroLucero, M Researcher  
G ScuseriaScuseria, G Researcher  

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