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Ab initio calculation of Zn0.8Mn0.2O1−yNy
Authors:O. Mounkachi  A. Benyoussef  A. El Kenz  E.H. Saidi  E.K. Hlil
Affiliation:1. Laboratoire de Magnétisme et de Physique des Hautes Energies, Département de Physique, Faculté des Sciences, B.P. 1014, Rabat, Morocco;2. Laboratoire de Physique des Hautes Energies, Département de Physique, Faculté des Sciences, B.P. 1014, Rabat, Morocco;3. Laboratoire de Cristallographie, C.N.R.S, B.P. 166, 38042 Grenoble Cedex, France
Abstract:Based on first-principles spin-density functional calculations, using the Korringa–Kohn–Rostoker method (KKR) combined with the coherent potential approximation (CPA), we investigated the magnetic and half-metallic properties of Mn-doped p-type ZnO and the mechanism which control these properties. Mn-doped ZnO is anti-ferromagnetic spin-glass state, but it becomes half-metallic ferromagnetic upon holes doping. The electronic structure, total magnetic moment of Zn0.8Mn0.2O1−yNy and magnetic moments of Mn and N in Zn0.8Mn0.2O1−yNy are calculated for different holes (y) concentrations. In this paper we address the origin of half-metallic and ferromagnetic properties as controlled and oriented by the nature of hybridization of the Mn (3d) state and host p(N) states. The band structure has been used to explain the strong ferromagnetism observed in Zn0.8Mn0.2O0.1N0.9.
Keywords:ZnO   Ab initio calculation   Band structure model   DMS   Magnetic property   Carrier mediated ferromagnetism   RKKY
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