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research article
Accuracy of GW for calculating defect energy levels in solids
2017
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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Name
PhysRevB.96.020101.pdf
Type
publisher
Access type
openaccess
License Condition
copyright
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263.94 KB
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Adobe PDF
Checksum (MD5)
71b06353e9b9758818f62ebd448423e3