Tailoring native defects in LiFePO4: Insights from first-principles calculations

Chemistry of Materials

Volumn 23, Issue 11, 2011, Pages 3003-3013

  Hoang, Khang ^a,b   Johannes, Michelle ^a  

^a NAVAL RESEARCH LABORATORY   (United States)

^b GEORGE MASON UNIVERSITY   (United States)

Author keywords

defects; first principles; ionic conduction; Lithium iron phosphate; polaron

Indexed keywords

CHARGE STATE; DEFECT COMPLEX; DEFECT CONCENTRATIONS; DEFECT ENERGY; DEFECT FORMATION ENERGIES; ELECTRICAL CONDUCTIVITY; EXPERIMENTAL CONDITIONS; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; FORMATION ENERGIES; IONIC AND ELECTRONIC CONDUCTION; LI-ION BATTERIES; LIFEPO; LITHIUM IRON PHOSPHATE; NATIVE DEFECT; SMALL HOLE; SYNTHESIS CONDITIONS;

CALCULATIONS; DEFECT DENSITY; DENSITY FUNCTIONAL THEORY; ELECTRIC CONDUCTIVITY; IONIC CONDUCTION; IRON COMPOUNDS; LITHIUM; LITHIUM ALLOYS; OLIVINE; POINT DEFECTS; POLARONS;

DEFECTS;

EID: 79958815044     PISSN: 08974756     EISSN: 15205002     Source Type: Journal    
DOI: 10.1021/cm200725j     Document Type: Article

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