[摘要]：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 e(g) state of the nearest Ti atom, whereas that driven by the Ti vacancy is due to the half-metallic p(x) state of the nearest O atom. The results presented here provide fundamental insights into the design of multiferroics in conventional ferroelectrics. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4704362]
