The decoupled DFT-$\frac{1}{2}$ method for defect excitation energies

TL;DR

The paper introduces a decoupled DFT-1/2 method that improves defect excitation energy calculations by addressing limitations of the original method when defect levels have similar atomic characters.

Contribution

It proposes a novel decoupled DFT-1/2 approach that enhances accuracy in defect excitation energy predictions where previous methods failed.

Findings

The decoupled method corrects defect level gaps more accurately.

It successfully addresses cases with similar atomic character defect levels.

The approach extends the applicability of DFT-1/2 to complex defect systems.

Abstract

The DFT-$\frac{1}{2}$ method is a band gap correction with GW precision at a DFT computational cost. The method was also extended to correct the gap between defect levels, allowing for the calculation of optical transitions. However, this method fails when the atomic character of the occupied and unoccupied defect levels are similar as we illustrate by two examples, the tetrahedral hydrogen interstitial and the negatively charged vacancy in diamond. We solve this problem by decoupling the effect of the occupied and unoccupied defect levels and call this the decoupled DFT-$\frac{1}{2}$ method for defects.