A first-principles study on phase transition induced by charge ordering of Mn3+/Mn4+ in spinel LiMn2O4

Solid State Communications

Volumn 150, Issue 29-30, 2010, Pages 1329-1333

  Nakayama, Masanobu ^a   Nogami, Masayuki ^a  

^a NAGOYA INSTITUTE OF TECHNOLOGY   (Japan)

Author keywords

C. Crystal structure and symmetry; Electronic states (localized); Orderdisorder effects

Indexed keywords

CHARGE ORDERING; CRYSTAL STRUCTURE AND SYMMETRY; CRYSTALLOGRAPHIC SITES; DFT CALCULATION; ELECTROCHEMICAL PERFORMANCE; ELECTROCHEMICAL REACTIONS; ELECTRONIC CONFIGURATION; ELECTRONIC STATES (LOCALIZED); ELECTROSTATIC INTERACTIONS; EXTRACTION REACTION; FIRST ORDER TRANSITIONS; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; FIRST-PRINCIPLES STUDY; HIGH TEMPERATURE PHASE; JAHN TELLER DISTORTIONS; LITHIUM-ION BATTERY; LOW TEMPERATURES; OPTIMIZED STRUCTURES; ORBITAL-ORDERING; ORDER-DISORDER EFFECTS; ORTHORHOMBIC SYMMETRY; POINT CHARGE MODELS; POSITIVE ELECTRODES; SPINEL-TYPE STRUCTURES; TOTAL ENERGY CALCULATION;

CRYSTAL SYMMETRY; DENSITY FUNCTIONAL THEORY; ELECTRONIC STATES; LITHIUM; LITHIUM ALLOYS; LITHIUM COMPOUNDS; MANGANESE; MANGANESE COMPOUNDS;

PHASE TRANSITIONS;

EID: 77954215426     PISSN: 00381098     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ssc.2010.05.006     Document Type: Article

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