Automated effective band structures for defective and mismatched supercells

Journal of Physics Condensed Matter

Volumn 26, Issue 48, 2014, Pages

  Brommer, Peter ^a   Quigley, David ^a  

^a UNIVERSITY OF WARWICK   (United Kingdom)

Author keywords

band structure; defect levels; density functional theory

Indexed keywords

BAND STRUCTURE; DEFECT DENSITY; DEFECTS; LATTICE MISMATCH;

DEFECT LEVELS; INCOMMENSURATE STRUCTURE; PLANE WAVE DENSITY FUNCTIONAL THEORY; RANDOM ALLOY; STRUCTURAL DATA; SUPER CELL; SUPERCELL CALCULATIONS; SYMMETRY CONSIDERATION;

DENSITY FUNCTIONAL THEORY;

ALLOY;

CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; ELECTRIC CONDUCTIVITY; ELECTROMAGNETIC FIELD; ELECTRON; ELECTRON TRANSPORT; SURFACE PROPERTY;

ALLOYS; COMPUTER SIMULATION; ELECTRIC CONDUCTIVITY; ELECTROMAGNETIC FIELDS; ELECTRON TRANSPORT; ELECTRONS; MODELS, CHEMICAL; SURFACE PROPERTIES;

EID: 84910657674     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/26/48/485501     Document Type: Article

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