Energetics of phase transitions in BaO through DFT calculations with norm-conserving pseudopotentials: LDA vs. GGA results

Computational Materials Science

Volumn 37, Issue 3, 2006, Pages 349-354

  Amorim, Rodrigo Garcia ^a,b   Veríssimo Alves, Marcos ^b,c   Rino, José Pedro ^b  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

^b FEDERAL UNIVERSITY OF SÃO CARLOS   (Brazil)

^c ABDUS SALAM INTERNATIONAL CENTRE FOR THEORETICAL PHYSICS   (Italy)

Author keywords

Barium monoxide; Density functional theory; First principles calculations; Oxides; Phase transitions; Structural phase transitions

Indexed keywords

COMPUTATIONAL METHODS; OXIDES; PHASE TRANSITIONS; PROBABILITY DENSITY FUNCTION;

BARIUM MONOXIDE; FIRST-PRINCIPLES CALCULATIONS; STRUCTURAL PHASE TRANSITIONS;

BARIUM COMPOUNDS;

EID: 33745996338     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2005.09.006     Document Type: Article

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