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research article

Accuracy of GW for calculating defect energy levels in solids

Chen, Wei  
•
Pasquarello, Alfredo  
2017
Physical Review B

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.

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PhysRevB.96.020101.pdf

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openaccess

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