Electron and chemical reservoir corrections for point-defect formation energies

TitleElectron and chemical reservoir corrections for point-defect formation energies
Publication TypeJournal Article
Year of Publication2016
AuthorsFreysoldt C, Lange B, Neugebauer J, Yan Q, Lyons JL, Janotti A, Van de Walle CG
JournalPhysical Review B
Volume93
Pagination165206
Date Published04/2016
DOI10.1103/PhysRevB.93.165206
Grant: 
MRI R2 (CNS-0960316), CSC, MRL (DMR-1121053)