Calculations of Al dopant in α-quartz using a variational implementation of the Perdew-Zunger self-interaction correction

New Journal of Physics

Volumn 17, Issue 8, 2015, Pages

  Gudmundsdóttir, Hildur ^a,b   Jónsson, Elvar O ^b   Jónsson, Hannes ^a,b  

^a UNIVERSITY OF ICELAND   (Iceland)

^b AALTO UNIVERSITY   (Finland)

Author keywords

defect state; KohnSham density functional theory; PerdewZunger self interaction correction

Indexed keywords

ALUMINUM; ATOMS; DEFECT DENSITY; DEFECTS; QUARTZ;

CONDUCTION BAND EDGE; DEFECT STATE; ENERGY FUNCTIONALS; GENERALIZED GRADIENT APPROXIMATIONS; HYBRID FUNCTIONALS; KOHN-SHAM DENSITY-FUNCTIONAL THEORY; SELF-INTERACTION CORRECTIONS; SELF-INTERACTION ERROR;

DENSITY FUNCTIONAL THEORY;

EID: 84941584630     PISSN: 13672630     EISSN: None     Source Type: Journal    
DOI: 10.1088/1367-2630/17/8/083006     Document Type: Article

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