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Published in 2017 at "Physical Review B"
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…
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Keywords:
defect calculations;
hybrid functional;
functional defect;
convergence density ... See more keywords