Abstract
The possibilities of d0 magnetism induced by various defects in ferroelectric LiTaO3 and LiNbO3 are investigated by ab initio calculations. The stoichiometric LiTaO3 and LiNbO3 are nonmagnetic. The neutral Li, Nb and Ta vacancies could induce magnetism in LiNbO3 and LiTaO3, due to the spin-polarization of O 2p electrons. The neutral O vacancy could bring about the magnetic moment in LiNbO3, due to the spin-polarization of Nb s electron at the impurity band. For LiNbO3 and LiTaO3 with two neutral Li, Nb and Ta vacancies, ferromagnetic coupling are found to be energetically more favorable than antiferromagnetic coupling, except when two neutral Ta vacancies are 1st nearest-neighbored. For LiNbO3 with two neutral O vacancies, the antiferromagnetic coupling is preferred when two neutral O vacancies are 1st and 2nd nearest-neighbored, and the ferromagnetic coupling is energetically favorable when two neutral O vacancies are 3rd nearest-neighbored. It is possible to obtain the d0 LiNbO3 and LiTaO3 multiferroic materials through the introduction of appropriate intrinsic vacancies in them.
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