First-principles calculations of Born effective charges and spontaneous polarization of ferroelectric bismuth titanate

Journal of Physics Condensed Matter

Volumn 22, Issue 16, 2010, Pages

  Roy, Amritendu ^a   Prasad, Rajendra ^a   Auluck, Sushil ^a   Garg, Ashish ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

Author keywords

[No Author keywords available]

Indexed keywords

1 PHASE; BAND GAPS; BERRY PHASE; BISMUTH TITANATE; BORN EFFECTIVE CHARGE; CALCULATED VALUES; CONSTITUENT IONS; COVALENT NATURE; DENSITY OF STATE; EXPERIMENTAL DATA; EXPERIMENTAL VALUES; FERROELECTRIC INSTABILITY; FIRST-PRINCIPLES CALCULATION; GENERALIZED GRADIENT APPROXIMATIONS; INDIVIDUAL ION; LARGE DISPLACEMENTS; OXYGEN IONS; PARAELECTRICS; SPONTANEOUS POLARIZATIONS; TIO;

BISMUTH; ENERGY GAP; FERROELECTRICITY; GROUND STATE; IONS; LOCAL DENSITY APPROXIMATION; OXYGEN; POLARIZATION; SINGLE CRYSTALS; TENSORS;

DENSITY FUNCTIONAL THEORY;

EID: 77950827603     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/22/16/165902     Document Type: Article

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