First-principles calculation of formation energy of neutral point defects in perovskite-type BaTiO3

International Journal of Quantum Chemistry

Volumn 99, Issue 5 SPEC. ISS., 2004, Pages 824-827

  Moriwake, Hiroki ^a  

^a Matsushita Electron Components CL   (Japan)

Author keywords

First principles calculation; Formation energy of point defect; Perovskite structure; Pseudopotential method

Indexed keywords

ANNEALING; CERAMIC CAPACITORS; CRYSTAL STRUCTURE; ELECTRIC CONDUCTANCE; ELECTRODES; FERROELECTRIC MATERIALS; MULTILAYERS; OXIDATION; PERMITTIVITY; PEROVSKITE; POINT DEFECTS; THERMODYNAMICS;

FIRST-PRINCIPLES CALCULATIONS; FORMATION ENERGY OF POINT DEFECT; PEROVSKITE STRUCTURES; PSEUDOPOTENTIAL METHODS;

BARIUM TITANATE;

EID: 4544228907     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10863     Document Type: Conference Paper

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