Structural and Chemical Evolution of the Layered Li-Excess LixMnO3 as a Function of Li Content from First-Principles Calculations

Advanced Energy Materials

Volumn 4, Issue 15, 2014, Pages

  Lee, Eunseok ^a   Persson, Kristin A ^a  

^a LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

cluster expansion method; first principles calculations; Li excess materials; Li2MnO3; phase transformations

Indexed keywords

CALCULATIONS; CATHODES; LINEAR TRANSFORMATIONS; LITHIUM-ION BATTERIES; MANGANESE COMPOUNDS; OXYGEN; OXYGEN VACANCIES; PHASE TRANSITIONS; STABILITY;

ACTIVATION BARRIERS; CLUSTER EXPANSION METHOD; ELECTROCHEMICAL ACTIVITIES; FIRST PRINCIPLE CALCULATIONS; FIRST-PRINCIPLES CALCULATION; LI2MNO3; STRUCTURAL STABILITIES; STRUCTURE TRANSFORMATIONS;

DEFECTS;

EID: 84919798918     PISSN: 16146832     EISSN: 16146840     Source Type: Journal    
DOI: 10.1002/aenm.201400498     Document Type: Article

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