Accurate prediction of defect properties in density functional supercell calculations

Modelling and Simulation in Materials Science and Engineering

Volumn 17, Issue 8, 2009, Pages

  Lany, Stephan ^a   Zunger, Alex ^a  

^a NATIONAL RENEWABLE ENERGY LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACCURATE PREDICTION; BAND GAPS; BAND-GAP PROBLEM; CHARGED DEFECTS; COMPUTATIONAL DEMANDS; CORRECTION METHOD; DEFECT PROPERTY; DEFECTS AND IMPURITIES; DENSITY FUNCTIONALS; DFT CALCULATION; DIELECTRIC CONSTANTS; EXTERNAL POTENTIAL; FINITE SIZE EFFECT; FIRST ORDER; FORMATION ENERGIES; IMAGE CHARGES; LDA + U; LOCALIZED HOLES; NONLOCAL; ORBITALS; PREDICTIVITY; SUPER CELL; SUPERCELL CALCULATIONS; SUPERCELL MODEL; THIRD ORDER; WIDE-GAP OXIDES;

DEFECT DENSITY; DEFECTS; PROBABILITY DENSITY FUNCTION; SULFUR COMPOUNDS;

DENSITY FUNCTIONAL THEORY;

EID: 71049156600     PISSN: 09650393     EISSN: 1361651X     Source Type: Journal    
DOI: 10.1088/0965-0393/17/8/084002     Document Type: Article

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