Oxygen-vacancy formation in LaMO3 (M = Ti, V, Cr, Mn, Fe, Co, Ni) calculated at both GGA and GGA + U levels

Computational Materials Science

Volumn 50, Issue 5, 2011, Pages 1800-1805

  Huang, Wen Lai ^a   Zhu, Qingshan ^a   Ge, Wei ^a   Li, Hongzhong ^a  

^a INSTITUTE OF PROCESS ENGINEERING   (China)

Author keywords

Density functional theory; DFT + U; Electronic structure; Oxygen vacancy; Perovskite

Indexed keywords

ATOMIC NUMBERS; COMPUTATIONAL LEVEL; DFT + U; DISPLACEMENT DIRECTION; IONIC MODELS; IONIZATION ENERGIES; NEAREST NEIGHBORS; NONMAGNETICS; VACANCY FORMATION; VACANCY FORMATION ENERGIES;

ATOMS; CHROMIUM; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; MANGANESE; OXYGEN; PEROVSKITE;

OXYGEN VACANCIES;

EID: 79952006621     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2011.01.018     Document Type: Article

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