Bulk properties and electronic structure of SrTiO3, BaTiO 3, PbTiO3 perovskites: An ab initio HF/DFT study

Computational Materials Science

Volumn 29, Issue 2, 2004, Pages 165-178

  Piskunov, S ^a   Heifets, E ^b   Eglitis, R I ^a   Borstel, G ^a  

^a UNIVERSITY OF OSNABRÜCK   (Germany)

^b CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

Ab initio calculations; BaTiO3; Elastic properties; Electronic properties; Gaussian basis sets; PbTiO3; SrTiO3

Indexed keywords

BARIUM COMPOUNDS; CORRELATION METHODS; CRYSTALS; ELECTRONIC STRUCTURE; LEAD COMPOUNDS; OPTIMIZATION; QUANTUM THEORY; STRONTIUM COMPOUNDS;

DENSITY FUNCTIONAL THEORY (DFT); HARTREE-FOCK (HF) THEORY;

PEROVSKITE;

EID: 0346093929     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2003.08.036     Document Type: Article

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