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

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

2004-07-29

arxiv.org/abs/cond-mat/0407750v1

Physics

Condensed Matter

Materials Science

4 pages

Scientific paper

10.1103/PhysRevB.71.205210

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.

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