Non-magnetic impurities to induce magnetism in α-PbO crystal structure

A new route to d(0) magnetism is established with the help of the first-principles methods. Non-magnetic elements in groups 13 and 14 of the periodic table are found to act as the magnetic centers upon embedding in polycrystalline alpha-PbO structure. Thus, the local magnetic moment is generated on the impurity site (1.0 mu(B) and 2.0 mu(B) for elements in groups 13 and 14, respectively) due to p orbitals partially filled with electrons whose on-site spin ordering is governed by the first Hund's rule. The magnetic interactions between impurities are controlled by occupation of the p orbitals so that antiferromagnetic (AFM) ordering occurs between impurities of 2.0 mu(B) while ferromagnetic (FM) ordering occurs between impurities possessing 1.0 mu(B). With respect to the strength of the magnetic interactions, the atomic radius of impurity is found to be a key element to tune the wave function tails of localized electrons: with the reduction of the atomic radius, the on-site stability of the spin-polarized state grows while losing in the long-range order interactions. However, it has been shown that a suppression of the long-range order interactions can be compensated by higher impurity concentration that is allowed by the shift of the solubility limit to higher magnitude. Copyright (C) EPLA, 2013