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

TL;DR

This paper introduces a simple self-interaction-corrected density functional theory approach that accurately describes hole trapping in SiO$_2$, overcoming limitations of standard DFT methods.

Contribution

The authors develop a computationally efficient SIC-DFT method that improves the description of unpaired electrons and holes in solids without added complexity.

Findings

Successfully models hole self-trapping in quartz with Al impurity

Corrects failures of standard DFT in describing defect states

Method is easy to implement and computationally efficient

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.