Document Details

Document Type : Article In Journal 
Document Title :
Modeling of the cubic and antiferrodistortive phases of SrTiO 3 with screened hybrid density functional theory
Modeling of the cubic and antiferrodistortive phases of SrTiO 3 with screened hybrid density functional theory
 
Subject : Chemistry 
Document Language : English 
Abstract : We have calculated the properties of SrTiO 3 (STO) using a wide array of density functionals ranging from standard semilocal functionals to modern range-separated hybrids, combined with several basis sets of varying size and quality. We show how these combinations' predictive ability varies significantly, for both STO's cubic and antiferrodistortive (AFD) phases, with the greatest variation in functional and basis set efficacy seen in modeling the AFD phase. The screened hybrid functionals we utilized predict the structural properties of both phases in very good agreement with experiment, especially if used with large (but still computationally tractable) basis sets. The most accurate results presented in this study, namely, those from HSE06 with a modified def2-TZVP basis set, stand as one of the most accurate modelings of STO to date when compared to the literature; these results agree well with experimental structural and electronic properties as well as providing insight into the band structure alteration during the phase transition. 
ISSN : 1098-0121 
Journal Name : Physical Review B - Condensed Matter and Materials Physics 
Volume : 84 
Issue Number : 11 
Publishing Year : 1432 AH
2011 AD 
Article Type : Article 
Added Date : Wednesday, April 25, 2012 

Researchers

Researcher Name (Arabic)Researcher Name (English)Researcher TypeDr GradeEmail
Fedwa El-MellouhiEl-Mellouhi, Fedwa ResearcherDoctoratefadwa.el_mellouhi@qatar.tamu.edu
Edward N BrothersBrothers, Edward NResearcherDoctorateed.brothers@qatar.tamu.edu
Melissa J LuceroLucero, Melissa JResearcherDoctorate 
Gustavo E ScuseriaScuseria, Gustavo EResearcherDoctorate 

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