Formation, electronic structure, and defects of Ni substituted spinel cobalt oxide: A DFT+U study

Journal of Physical Chemistry C

Volumn 120, Issue 27, 2016, Pages 14892-14898

  Shi, Xiao ^a   Bernasek, Steven L ^a,b   Selloni, Annabella ^a  

^a PRINCETON UNIVERSITY   (United States)

^b YALE NUS COLLEGE   (Singapore)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; COBALT; COBALT COMPOUNDS; DEFECTS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; GROUND STATE; MAGNETIC STRUCTURE; NICKEL; OXYGEN; TRANSITION METALS;

FIRST-PRINCIPLES CALCULATION; HALF-METALLIC; INTERMEDIATE STRUCTURES; INVERSE SPINEL; P-TYPE DOPANT; PROJECTED DENSITY; STRUCTURAL AND ELECTRONIC PROPERTIES; TETRAHEDRAL SITES;

OXYGEN VACANCIES;

EID: 84978924465     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.6b03096     Document Type: Article

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