Oxygen vacancy formation and migration in Sr- and Mg-doped LaGaO 3: A density functional theory study

Chinese Physics B

Volumn 21, Issue 4, 2012, Pages

  Zhang, Jie ^a   Liang, Er Jun ^a   Sun, Qiang ^a   Jia, Yu ^a  

^a ZHENGZHOU UNIVERSITY   (China)

Author keywords

density functional theory; migration pathway; oxygen vacancy formation energy; oxygen vacancy migration energy

Indexed keywords

DENSITY FUNCTIONAL THEORIES (DFT); FIRST-PRINCIPLES CALCULATION; HIGH TEMPERATURE; MG-DOPED; MIGRATION BARRIERS; MIGRATION ENERGY; MIGRATION PATHWAY; MONOCLINIC SYMMETRY; OXYGEN IONIC CONDUCTIVITY; OXYGEN SITE; OXYGEN VACANCY FORMATION ENERGY; OXYGEN VACANCY MIGRATION; OXYGEN VACANCY MIGRATION ENERGY; OXYGEN-ION CONDUCTIVITY; RHOMBOHEDRAL STRUCTURES; SOLID OXIDE; VACANCY FORMATION; VACANCY FORMATION ENERGIES; VACANCY MIGRATION;

CALCULATIONS; DENSITY FUNCTIONAL THEORY; OXYGEN;

OXYGEN VACANCIES;

EID: 84859562758     PISSN: 16741056     EISSN: None     Source Type: Journal    
DOI: 10.1088/1674-1056/21/4/047201     Document Type: Article

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