First-principles study of intrinsic point defects in hexagonal barium titanate

Journal of Applied Physics

Volumn 111, Issue 9, 2012, Pages

  Dawson, J A ^a   Harding, J H ^a   Chen, H ^a   Sinclair, D C ^a  

^a UNIVERSITY OF SHEFFIELD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC OXYGEN; CHARGE STATE; CORNER SHARING; DEFECT FORMATION ENERGIES; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT CALCULATION; EQUILIBRIUM CONCENTRATION; FINITE SIZE EFFECT; FIRST-PRINCIPLES STUDY; HEXAGONAL POLYMORPH; INTRINSIC DEFECTS; INTRINSIC POINT DEFECTS; MULTIPLE CHARGE; OXYGEN DIMERS; OXYGEN-RICH CONDITIONS;

BARIUM TITANATE; BINDING ENERGY; CALCULATIONS; DEFECTS; DENSITY FUNCTIONAL THEORY; ENERGY GAP; OXYGEN; POINT DEFECTS;

OXYGEN VACANCIES;

EID: 84864204571     PISSN: 00218979     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4711099     Document Type: Article

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