Comment on "Fundamental Resolution of Difficulties in the Theory of Charged Point Defects in Semiconductors".
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DOI: 10.1103/physrevlett.120.039601
Abstract: In Ref [1], Wu, Zhang, and Pantelides challenged the existing calculation methods of charged defects in crystals using first-principles supercell approaches. They argue that to calculate the formation energy of a charged defect, the added… read more here.
Keywords: state; energy; cbm; jellium ... See more keywords