Polaronic distortion and vacancy-induced magnetism in MgO

Abstract

The electronic structure of the neutral and singly charged Mg vacancy in MgO is investigated using density functional theory. For both defects, semilocal exchange correlation functionals such as the local spin density approximation incorrectly predict a delocalized degenerate ground state. In contrast functionals that take strong correlation effects into account predict a localized solution, in agreement with spin resonance experiments. Our results, obtained with the HSE hybrid, atomic self-interaction corrected and LDA+U functionals, provide a number of constraints to the possibility of ferromagnetism in hole doped MgO.

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• Intrinsic Magnetism in Nanosheets of SnO${}_2$: A First-principles Study
• Magnetism and Antiferroelectricity in MgB${}_6$
• Symmetry and Nonstoichiometry as Possible Origin of Ferromagnetism in Nanoscale oxides
• Spin-Polarized Ground States and Ferromagnetic Order Induced by Low-Coordinated Surface Atoms and Defects in Nanoscale Magnesium Oxide
• The optical absorption spectra of V centers in deformed MgO under pressure