Electronic and magnetic structures of V-doped zinc blende Zn1-xVxNyO1-y and Zn1-xVxPyO1-y

doi:10.1088/1674-1056/20/8/087504

中国物理B ›› 2011, Vol. 20 ›› Issue (8): 87504-087504.doi: 10.1088/1674-1056/20/8/087504

Electronic and magnetic structures of V-doped zinc blende Zn_1-xV_xN_yO_1-y and Zn_1-xV_xP_yO_1-y

E. K. Hlil¹, N. Mamouni², A. El Kenz², H. Ez-Zahraouy², M. Loulidi², A. Benyoussef³, M. Belaiche⁴, E. H. Saidi⁵

(1)Institut Néel, MCMF-UJF, C. N. R. S, B. P. 166, 38042 Grenoble Cedex, France; (2)Laboratoire de Magnétisme et de Physique des Hautes Energies Département de Physique, Associé au CNRST,URAC, B. P. 1014, Faculté des Sciences, Rabat, Morocco; (3)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; (4)Laboratoire de Magnétisme, Matériaux Magnétiques, Micro-ondes et Céramique, ENS, Rabat, Morocco; INANOTECH, Institute of Nanomaterials and Nanotechnology, MAScIR, Rabat, Morocco; (5)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

收稿日期:2010-11-07 修回日期:2011-03-10 出版日期:2011-08-15 发布日期:2011-08-15
基金资助:
Project supported by the National Natural Sciencehs*.8mm

Electronic and magnetic structures of V-doped zinc blende Zn_1-xV_xN_yO_1-y and Zn_1-xV_xP_yO_1-y

N. Mamouni^a), M. Belaiche^b)e), A. Benyoussef,^a)e), A. El Kenz^a)†, H. Ez-Zahraouy^a), M. Loulidi^a), E. H. Saidi^c)e) and E. K. Hlil^d)

^a Laboratoire de Magnétisme et de Physique des Hautes Energies Département de Physique, Associé au CNRST,URAC, B. P. 1014, Faculté des Sciences, Rabat, Morocco; ^b Laboratoire de Magnétisme, Matériaux Magnétiques, Micro-ondes et Céramique, ENS, Rabat, Morocco; ^c Laboratoire de Physique des Hautes Energies Département de Physique, B. P. 1014, Faculté des Sciences, Rabat, Morocco; ^d Institut Néel, MCMF-UJF, C. N. R. S, B. P. 166, 38042 Grenoble Cedex, France; ^eINANOTECH, Institute of Nanomaterials and Nanotechnology, MAScIR, Rabat, Morocco

Received:2010-11-07 Revised:2011-03-10 Online:2011-08-15 Published:2011-08-15
Supported by:
Project supported by the National Natural Sciencehs*.8mm

摘要/Abstract

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.

关键词: ab initio calculations, density of states, magnetic moment doping, diluted magnetic semiconductors

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.

Key words: ab initio calculations, density of states, magnetic moment doping, diluted magnetic semiconductors

中图分类号: (Magnetic semiconductors)

75.50.Pp

71.20.Eh (Rare earth metals and alloys) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)

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 Zn_1-xV_xN_yO_1-y and Zn_1-xV_xP_yO_1-y[J]. 中国物理B, 2011, 20(8): 87504-087504.

N. Mamouni, M. Belaiche, A. Benyoussef, A. El Kenz, H. Ez-Zahraouy, M. Loulidi, E. H. Saidi and E. K. Hlil . Electronic and magnetic structures of V-doped zinc blende Zn_1-xV_xN_yO_1-y and Zn_1-xV_xP_yO_1-y[J]. Chin. Phys. B, 2011, 20(8): 87504-087504.

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Electronic and magnetic structures of V-doped zinc blende Zn_1-xV_xN_yO_1-y and Zn_1-xV_xP_yO_1-y

Electronic and magnetic structures of V-doped zinc blende Zn_1-xV_xN_yO_1-y and Zn_1-xV_xP_yO_1-y

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