First-principles study on ferromagnetism in Mg-doped SnO2

Chang-wen Zhang; Shi-shen Yan
December 2009
Applied Physics Letters;12/7/2009, Vol. 95 Issue 23, p232108
Academic Journal
Using the full-potential linearized augmented plane wave method, we study the magnetism and electronic structures of Mg-doped SnO2 system. We find that the Sn23MgO48 supercell with an isolated Mg atom produces a total magnetic moment of 2.00μB and introduces spin-polarized 2p states in the band gap. The origin of the magnetic moments is the holes in MgO6 octahedron induced by Mg doping. The ferromagnetic interaction between Mg atoms can be attributed to the hole-mediated double exchange through the strong p-p interaction between Mg and neighboring oxygen.


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