Abstract
We propose a new mechanism explaining the magnetic properties of MgO-based d0 ferromagnets determined from multi-scale simulations. Chemical pair interactions between N atoms in Mg(O,N) and Mg vacancies (VMg) in (Mg,VMg)O were calculated using a generalized gradient approximation and the VASP code. Monte Carlo simulations of the crystal growth were performed, using the Ising model, to predict the favored configurations of dopant distribution. It was found that self-organized nanowires can be formed both in Mg(O,N) and (Mg,VMg)O under layer-by-layer crystal growth, which suggests high blocking temperatures can be obtained in these d0 ferromagnets by spinodal nanodecomposition.
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