The effect of electron localization on the electronic structure and migration barrier of oxygen vacancies in rutile

Journal of Physics Condensed Matter

Volumn 26, Issue 5, 2014, Pages

  Zhu, Linggang ^a   Hu, Qing Miao ^a   Yang, Rui ^a  

^a INSTITUTE OF METAL RESEARCH   (China)

Author keywords

bandgap state; DFT+U; diffusion

Indexed keywords

ATOMIC RELAXATION; BANDGAP STATE; DENSITY OF STATE; DFT + U; ELECTRON LOCALIZATIONS; HYBRID FUNCTIONAL; MIGRATION BARRIERS; TRANSITION STATE;

ATOMS; DEFECTS; DIFFUSION; ELECTRONIC STRUCTURE; ENERGY GAP; MAGNETIC MOMENTS; OXIDE MINERALS; OXYGEN VACANCIES; PHASE EQUILIBRIA;

DIFFUSION BARRIERS;

EID: 84892732129     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/26/5/055602     Document Type: Article

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