| Electronic and magnetic structures of V-doped zinc blende Zn1-xVxNyO1-y and Zn1-xVxPyO1-y |
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| 作者姓名： | N. Mamouni M. Belaiche A. Benyoussef A. El Kenz H. Ez-Zahraouy M. Loulidi E. H. Saidi E. K. Hlil |
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| 作者单位： | Laboratoire de Magntisme et de Physique des Hautes Energies Dpartement de Physique,Associ au CNRST,URAC,B.P.1014,Facult des Sciences,Rabat,Morocco Laboratoire de Magntisme,Matriaux Magntiques,Micro-ondes et Cramique,ENS,Rabat,Morocco INANOTECH,Institute of Nanomaterials and Nanotechnology,MAScIR,Rabat,Morocco Laboratoire de Physique des Hautes Energies Dpartement de Physique,B.P.1014,Facult des Sciences,Rabat,Morocco Institut Nel,MCMF-UJF,C.N.R.S,B.P.166,38042 Grenoble Cedex,France |
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| 基金项目： | Project supported by the National Natural Sciencehs*.8mm |
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| 摘 要： | Electronic and magnetic structures of zinc blende ZnO doped with V impurities are studied by first-principles calculations based on the Korringa-Kohn-Rostoker (KKR) method combined with the coherent potential approximation (CPA).Calculations for the substitution of O by N or P are performed and the magnetic moment is found to be sensitive to the N or P content.Furthermore,the system exhibits a half-metallic band structure accompanied by the broadening of vanadium bands.The mechanism responsible for ferromagnetism is also discussed and the stability of the ferromagnetic state compared with that of the paramagnetic state is systematically investigated by calculating the total energy difference between them by using supercell method.
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| 关 键 词： | ab initio calculations density of states magnetic moment doping diluted magnetic semiconductors |
| 收稿时间： | 2010-11-07 |
Electronic and magnetic structures of V-doped zinc blende Zn1-xVxNyO1-y and Zn1-xVxPyO1-y |
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| N. Mamouni,M. Belaiche,A. Benyoussef,A. El Kenz,H. Ez-Zahraouy,M. Loulidi,E. H. Saidi,E. K. Hlil.Electronic and magnetic structures of V-doped zinc blende Zn1-xVxNyO1-y and Zn1-xVxPyO1-y[J].Chinese Physics B,2011,20(8):87504-087504. |
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| Authors: | N Mamouni M Belaiche A Benyoussef A El Kenz H Ez-Zahraouy M Loulidi E H Saidi and E K Hlil |
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| Institution: | Laboratoire de Magnétisme et de Physique des Hautes Energies Département de Physique, Associé au CNRST,URAC, B. P. 1014, Faculté des Sciences, Rabat, Morocco;Laboratoire de Magnétisme, Matériaux Magnétiques, Micro-ondes et Céramique, ENS, Rabat, Morocco; INANOTECH, Institute of Nanomaterials and Nanotechnology, MAScIR, Rabat, Morocco;Laboratoire de Magnétisme et de Physique des Hautes Energies Département de Physique, Associé au CNRST,URAC, B. P. 1014, Faculté des Sciences, Rabat, Morocco; INANOTECH, Institute of Nanomaterials and Nanotechnology, MAScIR, Rabat, Morocco;Laboratoire de Magnétisme et de Physique des Hautes Energies Département de Physique, Associé au CNRST,URAC, B. P. 1014, Faculté des Sciences, Rabat, Morocco;Laboratoire de Magnétisme et de Physique des Hautes Energies Département de Physique, Associé au CNRST,URAC, B. P. 1014, Faculté des Sciences, Rabat, Morocco;Laboratoire de Magnétisme et de Physique des Hautes Energies Département de Physique, Associé au CNRST,URAC, B. P. 1014, Faculté des Sciences, Rabat, Morocco;Laboratoire de Physique des Hautes Energies Département de Physique, B. P. 1014, Faculté des Sciences, Rabat, Morocco; INANOTECH, Institute of Nanomaterials and Nanotechnology, MAScIR, Rabat, Morocco;Institut Néel, MCMF-UJF, C. N. R. S, B. P. 166, 38042 Grenoble Cedex, France |
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| Abstract: | Electronic and magnetic structures of zinc blende ZnO doped with V impurities are studied by first-principles calculations based on the Korringa—Kohn—Rostoker (KKR) method combined with the coherent potential approximation (CPA). Calculations for the substitution of O by N or P are performed and the magnetic moment is found to be sensitive to the N or P content. Furthermore, the system exhibits a half-metallic band structure accompanied by the broadening of vanadium bands. The mechanism responsible for ferromagnetism is also discussed and the stability of the ferromagnetic state compared with that of the paramagnetic state is systematically investigated by calculating the total energy difference between them by using supercell method. |
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| Keywords: | ab initio calculations density of states magnetic moment doping diluted magnetic semiconductors |
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