Abstract
The ASED-MO theory and a normalized ion energy model have been used to study the energetics of substitutional dopants in Mn, Fe, Co, and Ni non-stoichiometric monoxides; we find that certain dopants stabilize 4:1 defect clusters (4 octahedral M 2+ vacancies surrounding an M 3+ tetrahedral interstitial). For example, Fe 3+-based 4:1 clusters in Mn 1− x O and Mn 3+-based 4:1 clusters in Fe 1− x O have comparable stabilities to those in the undoped material, while Mn 3+- and Fe 3+-based 4:1 clusters in Co 1− x O and Ni 1− x O are significantly more stable than those in the undoped oxides. Cr 3+ has a strong octahedral site preference energy in all cases, which prevents formation of doped 4:1 defect clusters. Despite a strong tetrahedral site preference energy, Zn 2+ does not cause formation of 4:1 clusters because they would destabilize oxygen 2 p orbitals.
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