中国物理B ›› 2012, Vol. 21 ›› Issue (9): 97101-097101.doi: 10.1088/1674-1056/21/9/097101

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

Structural, electronic, and magnetic properties of Co-doped ZnO

Bakhtiar Ul Haqa b, A. Afaqa, R. Ahmedb, S. Naseema   

  1. a Center of Excellence in Solid State Physics, University of the Punjab, Quid-e-Azam Campus, Lahore-54590, Pakistan;
    b Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, Skudai Johar Malaysia
  • 收稿日期:2012-01-12 修回日期:2012-03-12 出版日期:2012-08-01 发布日期:2012-08-01
  • 基金资助:
    Project supported by the Ministry of Higher Education (MOHE) of Malaysia and the Universiti Teknologi Malaysia (UTM) (Grant Nos. Q.J13000.7126.00J33, R.J130000.7726.4D034, and R.J130000.7826.4F113.)

Structural, electronic, and magnetic properties of Co-doped ZnO

Bakhtiar Ul Haqa b, A. Afaqa, R. Ahmedb, S. Naseema   

  1. a Center of Excellence in Solid State Physics, University of the Punjab, Quid-e-Azam Campus, Lahore-54590, Pakistan;
    b Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, Skudai Johar Malaysia
  • Received:2012-01-12 Revised:2012-03-12 Online:2012-08-01 Published:2012-08-01
  • Contact: R. Ahmed E-mail:rashidahmed@utm.my
  • Supported by:
    Project supported by the Ministry of Higher Education (MOHE) of Malaysia and the Universiti Teknologi Malaysia (UTM) (Grant Nos. Q.J13000.7126.00J33, R.J130000.7726.4D034, and R.J130000.7826.4F113.)

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摘要： Density functional theory based calculations have been carried out to study structural, electronic, and magnetic properties of Zn1-xCoxO (x = 0, 0.25, 0.50, 0.75) in the zinc-blende phase, and the generalized gradient approximation proposed by Wu and Cohen has been used. Our calculated lattice constants decrease while the bulk moduli increase with the increase of Co2+ concentration. The calculated spin polarized band structures show the metallic behavior of Co-doped ZnO for both the up and the down spin cases with various doping concentrations. Moreover, the electron population is found to shift from the Zn-O bond to the Co-O bond with the increase of Co2+ concentration. The total magnetic moment, the interstitial magnetic moment, the valence and the conduction band edge spin splitting energies, and the exchange constants decrease, while the local magnetic moments of Zn, Co, O, the exchange spin splitting energies, and crystal field splitting energies increase with the increase of dopant concentration.

关键词: density functional theory, magnetic semiconductors, generalized gradient approximation

Abstract: Density functional theory based calculations have been carried out to study structural, electronic, and magnetic properties of Zn1-xCoxO (x = 0, 0.25, 0.50, 0.75) in the zinc-blende phase, and the generalized gradient approximation proposed by Wu and Cohen has been used. Our calculated lattice constants decrease while the bulk moduli increase with the increase of Co2+ concentration. The calculated spin polarized band structures show the metallic behavior of Co-doped ZnO for both the up and the down spin cases with various doping concentrations. Moreover, the electron population is found to shift from the Zn-O bond to the Co-O bond with the increase of Co2+ concentration. The total magnetic moment, the interstitial magnetic moment, the valence and the conduction band edge spin splitting energies, and the exchange constants decrease, while the local magnetic moments of Zn, Co, O, the exchange spin splitting energies, and crystal field splitting energies increase with the increase of dopant concentration.

Key words: density functional theory, magnetic semiconductors, generalized gradient approximation

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

  • 71.15.Mb
71.15.Ap (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)) 75.50.Pp (Magnetic semiconductors) 71.20.Be (Transition metals and alloys)