Electronic structure and optical properties of the Co-doped anatase TiO2 studied from first principles -: art. no. 125219

被引:161
作者
Weng, HM [1 ]
Yang, XP
Dong, JM
Mizuseki, H
Kawasaki, M
Kawazoe, Y
机构
[1] Nanjing Univ, Natl Lab Solid State Microstruct, Grp Computat Condensed Matter Phys, Nanjing 210093, Peoples R China
[2] Nanjing Univ, Dept Phys, Nanjing 210093, Peoples R China
[3] Huainan Normal Univ, Dept Phys, Huainan 232001, Anhui, Peoples R China
[4] Tohoku Univ, Inst Mat Res, Sendai, Miyagi 9808577, Japan
关键词
D O I
10.1103/PhysRevB.69.125219
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The Co-doped anatase TiO2, a recently discovered room-temperature ferromagnetic insulator, has been studied by the first-principles calculations in the pseudopotential plane-wave formalism within the local-spin-density approximation, supplemented by the full-potential linear augmented plane-wave method. Emphasis is placed on the dependence of its electronic structures and linear optical properties on the Co-doping concentration and oxygen vacancy in the system in order to pursue the origin of its ferromagnetism. In the case of substitutional doping of Co for Ti, our calculated results are well consistent with the experimental data, showing that Co is in its low spin state. Also, it is shown that the oxygen vacancy enhances the ferromagnetism and has larger effect on both the electronic structure and optical properties than the Co-doping concentration only.
引用
收藏
页数:6
相关论文
共 24 条
  • [1] Electronic and optical properties of anatase TiO2
    Asahi, R
    Taga, Y
    Mannstadt, W
    Freeman, AJ
    [J]. PHYSICAL REVIEW B, 2000, 61 (11) : 7459 - 7465
  • [2] Blaha P, 2001, WIEN2K AUGMENTED PLA
  • [3] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD
    CEPERLEY, DM
    ALDER, BJ
    [J]. PHYSICAL REVIEW LETTERS, 1980, 45 (07) : 566 - 569
  • [4] CHAMBER SA, CONDMAT0208315
  • [5] Chambers S. A., 2002, Mater. Today, V5, P34, DOI [10.1016/S1369-7021(02)05423-8, DOI 10.1016/S1369-7021(02)05423-8]
  • [6] Epitaxial growth and properties of ferromagnetic co-doped TiO2 anatase
    Chambers, SA
    Thevuthasan, S
    Farrow, RFC
    Marks, RF
    Thiele, JU
    Folks, L
    Samant, MG
    Kellock, AJ
    Ruzycki, N
    Ederer, DL
    Diebold, U
    [J]. APPLIED PHYSICS LETTERS, 2001, 79 (21) : 3467 - 3469
  • [7] Free carrier-induced ferromagnetism in structures of diluted magnetic semiconductors
    Dietl, T
    Haury, A
    dAubigne, YM
    [J]. PHYSICAL REVIEW B, 1997, 55 (06) : R3347 - R3350
  • [8] Magneto-optical spectroscopy of anatase TiO2 doped with Co
    Fukumura, T
    Yamada, Y
    Tamura, K
    Nakajima, K
    Aoyama, T
    Tsukazaki, A
    Sumiya, M
    Fuke, S
    Segawa, Y
    Chikyow, T
    Hasegawa, T
    Koinuma, H
    Kawasaki, M
    [J]. JAPANESE JOURNAL OF APPLIED PHYSICS PART 2-LETTERS, 2003, 42 (2A): : L105 - L107
  • [9] DILUTED MAGNETIC SEMICONDUCTORS
    FURDYNA, JK
    [J]. JOURNAL OF APPLIED PHYSICS, 1988, 64 (04) : R29 - R64
  • [10] Ferromagnetism induced by clustered Co in Co-doped anatase TiO2 thin films -: art. no. 017401
    Kim, JY
    Park, JH
    Park, BG
    Noh, HJ
    Oh, SJ
    Yang, JS
    Kim, DH
    Bu, SD
    Noh, TW
    Lin, HJ
    Hsieh, HH
    Chen, CT
    [J]. PHYSICAL REVIEW LETTERS, 2003, 90 (01)