First-principles calculations on thermodynamic properties of BaTiO 3 rhombohedral phase

Journal of Computational Chemistry

Volumn 33, Issue 18, 2012, Pages 1554-1563

  Bandura, Andrei V ^a   Evarestov, Robert A ^a  

^a ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

Author keywords

bulk modulus; Gr neisen parameter; heat capacity; hybrid DFT calculations; perovskite polymorphs; phonon frequencies; thermal expansion; thermal free energy

Indexed keywords

BATIO; EMPIRICAL EQUATIONS; EQUATION OF STATE; EXCHANGE-CORRELATION FUNCTIONALS; FIRST-PRINCIPLES CALCULATION; HYBRID DFT; LINEAR COMBINATION OF ATOMIC ORBITALS; LOW TEMPERATURE PHASE; PHONON FREQUENCIES; RHOMBOHEDRAL PHASE; TEMPERATURE DEPENDENCE; THERMAL CONTRIBUTIONS; THERMAL FREE ENERGY; TOTAL ENERGY; VOLUME THERMAL EXPANSIONS; ZERO PRESSURE;

BARIUM COMPOUNDS; DENSITY FUNCTIONAL THEORY; ELASTIC MODULI; ELECTRONIC PROPERTIES; FREE ENERGY; PEROVSKITE; PHONONS; QUANTUM CHEMISTRY; SPECIFIC HEAT; THERMAL EXPANSION;

CALCULATIONS;

EID: 84861794234     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.22988     Document Type: Article

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