First-principle calculations of the cohesive energy and the electronic properties of PbTiO3

Physica B: Condensed Matter

Volumn 391, Issue 2, 2007, Pages 316-321

  Hosseini, S M ^a   Movlarooy, T ^a   Kompany, A ^a  

^a FERDOWSI UNIVERSITY OF MASHHAD   (Iran)

Author keywords

Computer modeling and simulation; Electronic materials; Electronic structure

Indexed keywords

CHEMICAL BONDS; COMPUTER SIMULATION; ELECTRONIC PROPERTIES; GRADIENT METHODS; PROBABILITY DENSITY FUNCTION;

BRILLOUIN ZONE; ELECTRONIC MATERIALS; GENERALIZED GRADIENT APPROXIMATION (GGA); HYBRIDIZATION; LOCAL DENSITY APPROXIMATION (LDA);

LEAD COMPOUNDS;

EID: 33847103816     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2006.10.013     Document Type: Article

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