Calculating free energies of point defects from ab initio

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Authors: Xi Zhang, Blazej Grabowski, Tilmann Hickel, Jörg Neugebauer

Journal title: Computational Materials Science

Journal number: 148

Journal publisher: Elsevier BV

Published year: 2018

Published pages: 249-259

DOI identifier: 10.1016/j.commatsci.2018.02.042

ISSN: 0927-0256