Density functional theory description of hole-trapping in SiO2 : A self-interaction-corrected approach

We present a self-interaction-corrected (SIC) density-functional-theory (DFT) approach for the description of systems with an unpaired electron or hole such as spin-1/2 defect centers in solids or radicals. Our functional is easy to implement and its minimization does not require additional computat...

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Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2005-05, Vol.71 (20), p.205210.1-205210.5
Main Authors: D'AVEZAC, Mayeul, CALANDRA, Matteo, MAURI, Francesco
Format: Article
Language:English
Subjects:
Charge carriers: generation, recombination, lifetime, and trapping
Condensed Matter
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Conductivity phenomena in semiconductors and insulators
Electronic transport in condensed matter
Exact sciences and technology
Materials Science
Physics
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Summary:We present a self-interaction-corrected (SIC) density-functional-theory (DFT) approach for the description of systems with an unpaired electron or hole such as spin-1/2 defect centers in solids or radicals. Our functional is easy to implement and its minimization does not require additional computational effort with respect to ordinary DFT functionals. In particular it does not present multiminima, as do the conventional SIC functionals. We successfully validate the method studying the hole self-trapping in quartz associated with the Al substitutional impurity. We show that our approach corrects for the well-known failures of standard DFT functionals in this system.
ISSN:1098-0121
1550-235X
DOI:10.1103/PhysRevB.71.205210