Theoretical investigation to thermal equilibrium concentration of point defect through first-principles calculation

Science and Technology of Advanced Materials

Volumn 8, Issue 6, 2007, Pages 519-523

  Kuwabara, Akihide ^a  

^a JAPAN FINE CERAMICS CENTER   (Japan)

Author keywords

Density functional theory; Point defect; Supercell; Thermal equilibrium concentration

Indexed keywords

CHEMICAL POTENTIAL; DENSITY FUNCTIONAL THEORY; ELECTROSTATICS; FERMI LEVEL; PHASE EQUILIBRIA; THERMAL EFFECTS;

ELECTROSTATIC POTENTIAL; FORMATION ENERGY; SUPERCELL; THERMAL EQUILIBRIUM CONCENTRATION;

POINT DEFECTS;

EID: 36348965303     PISSN: 14686996     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.stam.2007.09.004     Document Type: Article

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