Addendum to “Convergence of density and hybrid functional defect calculations for compound semiconductors”
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DOI: 10.1103/physrevb.96.239903
Abstract: This paper reported first-principles supercell calculations for the formation enthalpy H of numerous charged defects in several semiconductors and insulators. The individual energy contributions leading to the final result for H , as given in… read more here.
Keywords: defect calculations; hybrid functional; functional defect; convergence density ... See more keywords