First-principles model potentials for lattice-dynamical studies: General methodology and example of application to ferroic perovskite oxides

Journal of Physics Condensed Matter

Volumn 25, Issue 30, 2013, Pages

  Wojdeł, Jacek C ^a   Hermet, Patrick ^b,c   Ljungberg, Mathias P ^a   Ghosez, Philippe ^b   Íñiguez, Jorge ^a  

^a INSTITUT DE CIÈNCIA DE MATERIALS DE BARCELONA ICMAB CSIC   (Spain)

^b UNIVERSITY OF LIÈGE   (Belgium)

^c UNIV MONTPELLIER   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CONSTRUCT MODELS; ELASTIC CONSTRAINTS; FIRST PRINCIPLES; FIRST-PRINCIPLES MODEL; GENERAL METHODOLOGIES; PEROVSKITE OXIDES; PHASE-TRANSITION TEMPERATURE; POTENTIAL PARAMETERS;

PEROVSKITE; THERMAL EXPANSION;

COMPUTER SIMULATION;

EID: 84880317124     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/25/30/305401     Document Type: Article

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