Formation and mobility of Li point defects in LiBO2: A first-principles investigation

Journal of Physical Chemistry C

Volumn 115, Issue 25, 2011, Pages 12343-12349

  Islam, Mazharul M ^a   Bredow, Thomas ^a   Heitjans, Paul ^b  

^a UNIVERSITY OF BONN   (Germany)

^b LEIBNIZ UNIVERSITY HANNOVER   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

A-DENSITY; BASIS FUNCTIONS; BASIS SET EFFECTS; DEFECT FORMATION ENERGIES; DENSITY OF STATE; DENSITY-FUNCTIONAL METHODS; FIRST-PRINCIPLES INVESTIGATIONS; HYBRID METHOD; LI DIFFUSION; METABORATE; NUDGED ELASTIC BAND; PLANE WAVE; QUANTUM-CHEMICAL METHODS; SUPER CELL;

ACTIVATION ENERGY; DEFECT DENSITY; DEFECTS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; INVESTMENTS; POINT DEFECTS; QUANTUM CHEMISTRY;

LITHIUM;

EID: 79959499335     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp203045f     Document Type: Article

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