Density functional theory description of hole-trapping in SiO${}_2$: a successful self-interaction-corrected approach

Abstract

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 multi-minima, as the conventional SIC functionals. We successfully validate the method studying the hole self-trapping in quartz associated to the Al substitutional impurity. We show that our approach corrects for the well known failures of standard DFT functionals in this system.

arXiv comment4 pages

References in corpus (3)

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• A critical assessment of the Self-Interaction Corrected Local Density Functional method and its algorithmic implementation
• Modelling charge self-trapping in wide-gap dielectrics: Localization problem in local density functionals

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