Fig. 5: Vacancy binding energies in iron oxides.
From: Development of an atomic cluster expansion potential for iron and its oxides
Binding energies between two vacancies in (a) Fe3O4 for all combinations of O (VO), tetrahedral (\({{\rm{V}}}_{{{\rm{Fe}}}_{{\rm{tet.}}}}\)) and octahedral (\({{\rm{V}}}_{{{\rm{Fe}}}_{{\rm{oct.}}}}\)) Fe vacancies, and (b) Fe2O3 for all combinations of O, spin up (\({{\rm{V}}}_{{{\rm{Fe}}}_{\uparrow }}\)) and spin down (\({{\rm{V}}}_{{{\rm{Fe}}}_{\downarrow }}\)) Fe vacancies, both obtained using the ACE potential. In (b), different symbols are used to avoid overlapping of configurations equivalent to spin inversion symmetry.
