Lattice instabilities, anharmonicity and phase transitions in PbZrO3 from first principles

Ferroelectrics

Volumn 194, Issue 1-4, 1997, Pages 135-147

  Waghmare, U V ^a   Rabe, K M ^a  

^a Yale University   (United States)

Author keywords

Antiferroelectric; Effective Hamiltonian; Ferroelectricity; First principles; Lattice Wannier function; Monte Carlo simulation; PbZrO3; Phase transition

Indexed keywords

COMPUTER SIMULATION; FERROELECTRICITY; LATTICE VIBRATIONS; MONTE CARLO METHODS; PHASE TRANSITIONS; PROBABILITY DENSITY FUNCTION; LEAD COMPOUNDS; OXIDES; ZIRCONIUM COMPOUNDS;

ANTIFERROELECTRIC TRANSITION; LATTICE WANNIER FUNCTION; ANTIFERROELECTRICITY; LEAD ZIRCONATE;

LEAD COMPOUNDS; FERROELECTRIC MATERIALS;

EID: 0030609263     PISSN: 00150193     EISSN: None     Source Type: Journal    
DOI: 10.1080/00150199708016088     Document Type: Article

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