Accuracy of GW for calculating defect energy levels in solids

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.


Published in:
Physical Review B, 96, 2, 020101
Year:
2017
Publisher:
College Pk, Amer Physical Soc
ISSN:
2469-9950
Laboratories:




 Record created 2017-09-05, last modified 2018-09-13


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