Publication

Accuracy of GW for calculating defect energy levels in solids

Alfredo Pasquarello, Wei Chen
2017
Journal Articles

Abstract

The accuracy of GW in the determination of defect energy levels is assessed through calculations on a set of well-characterized point defects in semiconductors: the As antisite in GaAs, the substitutional Mg in GaN, the interstitial C in Si, the Si dangling bond, and the Si split-vacancy complex in diamond. We show that the GW scheme achieves a reliable description of charge transition levels, but the overall accuracy is comparable to that of hybrid-functional calculations.

Official source

https://infoscience.epfl.ch/entities/publication/aaa35422-69ff-4be0-8988-1bf766f85f2f

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Accuracy of GW for calculating defect energy levels in solids

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