Vacancy-driven ferromagnetism in ferroelectric PbTiO3

概要

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The possible origin of ferromagnetism in PbTiO3 containing vacancies is investigated by performing first-principles calculations. We demonstrate that O and Ti vacancies both induce ferromagnetism but by different mechanisms: the ferromagnetism driven by the O vacancy originates from the spin-polarized eg state of the nearest Ti atom, whereas that driven by the Ti vacancy is due to the half-metallic px state of the nearest O atom. The results presented here provide fundamental insights into the design of multiferroics in conventional ferroelectrics.