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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… Click to show full 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 Table IV of the original paper, were not included in the original submission. This Addendum provides detailed data allowing the interested reader to retrace the steps that lead to the final result, accessible through the Supplemental Material [1].
Keywords:
defect calculations;
hybrid functional;
functional defect;
convergence density;
density hybrid;
addendum convergence
Journal Title: Physical Review B
Year Published: 2017
Link to full text (if available)
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Journal Title: Physical Review B
Year Published: 2017
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!