Polaronic distortion and vacancy-induced magnetism in MgO

Details Polaronic distortion and vacancy-induced magnetism in MgO Polaronic distortion and vacancy-induced magnetism in MgO

2009-11-17

arxiv.org/abs/0911.3372v1

Physics

Condensed Matter

Materials Science

Scientific paper

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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