Defect formation energies without the band-gap problem: Combining density-functional theory and the GW approach for the silicon self-interstitial

Physical Review Letters

Volumn 102, Issue 2, 2009, Pages

  Rinke, Patrick ^a,b   Janotti, Anderson ^a   Scheffler, Matthias ^a,b,c   Van De Walle, Chris G ^a  

^a Santa Barbara   (United States)

^b FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

^c UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DEFECT DENSITY; DEFECTS; PROBABILITY DENSITY FUNCTION; PROGRAMMING THEORY; SEMICONDUCTOR MATERIALS; TIME VARYING SYSTEMS; WAVE FUNCTIONS;

BAND-GAP PROBLEMS; CHARGE STATE; DEFECT FORMATION ENERGIES; DENSITY-FUNCTIONAL THEORIES; IMPROVED METHODS; KOHN-SHAM DENSITY-FUNCTIONAL THEORIES; LOCAL-DENSITY APPROXIMATIONS; MONTE CARLO CALCULATIONS; QUASI-PARTICLE ENERGY CALCULATIONS; SELF-INTERACTION ERRORS; SELF-INTERSTITIAL; TRANSITION LEVELS;

DENSITY FUNCTIONAL THEORY;

EID: 59149099649     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.102.026402     Document Type: Article

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