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Local structure distortion and the spin-Hamiltonian parameters for Fe3+-doped ZnGa2O4 crystal materials

Yang Zi-Yuan

Local structure distortion and the spin-Hamiltonian parameters for Fe3+-doped ZnGa2O4 crystal materials

Yang Zi-Yuan
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  • Relations between the spin-Hamiltonian (SH) parameters including the second-order zero-field splitting (ZFS) parameter D, the fourth-order ZFS parameter (a-F), the Zeeman g-factors: g//, g, g(=g//-g) and the structural parameters of ZnGa2O4:Fe3+ crystals have been established by means of the microscopic spin Hamiltonian theory and Newman's crystal field (CF) superposition model. On the basis of this, the SH parameters for Fe3+ magnetic ions in ZnGa2O4:Fe3+ crystals are investigated theoretically using the CFA/MSH (crystal field analysis/microscopic spin-Hamiltonian) software based on the full configuration complete diagonalization method. It is found that the theoretically calculated parameters including the ZFS parameters D, (a-F), and the Zeeman g-factors: g//, g, g(=g//-g) for ZnGa2O4:Fe3 + crystals are in good agreement with experimental data when taking into account the lattice distortions: R=0.0487 nm and =0.192. This investigation reveals that there is a slight local structure distortion due to Fe3 + ions in ZnGa2O4:Fe3+ crystals, but the site of Fe3+ still retains D3d symmetry. On the other hand, it is found for Fe3+ ions in ZnGa2O4:Fe3+ crystals that the contribution to the SH parameters from the spin-orbit (SO) mechanism is the most important one, whereas the contributions to the SH parameters from other four mechanisms, including the spin-spin (SS), spin-other-orbit (SOO), orbit-orbit (OO), and SO-SS-SOO-OO mechanisms, are small.
    • Funds: Project supported by the Natural Science Foundation of the Education Department of Shanxi Province (Grant No. 11JK0537).
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    Chen L, Younian L, Zhouguang L, Kelong H 2006 Mater. Chem. Phys. 97 247

    [2]
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    Pisani L, Maitra T, ValentR 2006 Phys. Rev. B 73 205204

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    Hill R J, Craig J R, Gibbs G V 1979 Phys. Chem. Miner. 4 317

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    Seko A, Yuge K, Oba F, Kuwabara A, Tanaka I 2006 Phys. Rev. B 73 184117

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    Da Silva M A F M, Pedro S S, Sosman L P 2008 Spectr. Acta Part A 69 338

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    Rudowicz C, Gnutek P 2009 Physica B 404 3582

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    Yang Z Y and Hao Y 2005 Acta Phys. Sin. 54 2883 (in Chinese)[杨子元, 郝跃 2005 物理学报 54 2883]

    [14]
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    Qi L, Kuang X Y, Chai R P, Duan M L and Zhang C X 2009 Chin. Phys. B 18 1586

    [16]

    Yang Z Y 2010 Physica B 405 4740

    [17]
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    Yang L, Yin C H, Jiao Y, Zhang L, Song N, Ru R P 2006 Acta Phys. Sin. 55 1991 (in Chinese)[杨柳, 殷春浩, 焦扬, 张雷, 宋宁, 茹瑞鹏 2006 物理学报 55 1991]

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    Acikgz M 2011 Spectrochim. Acta Part A 79 533

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    Yeung Y Y, Rudowicz C 1992 Comput. Chem. 16 207

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    Yeung Y Y, Rudowicz C 1993 J. Comput. Phys. 109 150

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    Rudowicz C, Yang Z Y, Yeung Y Y, Qin J 2003 J Chem. Phys. Solids 64 1419

    [31]
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    Yang Z Y, Hao Y, Rudowicz C, Yeung Y Y 2004 J. Phys.: Condens. Matter 16 3481

    [34]

    Blume M, Watson R E 1963 Proc. Roy. Soc. A 271 565

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    Blume M, Watson R E 1962 Proc. Roy. Soc. A 270 127

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    Wybourne B G 1965 Spectroscopic Properties of Rare Earth, Wiley, New York

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    Marvin H H 1947 Phys. Rev. 71 102

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    Hao Y, Yang Z Y 2006 J. Magnet. Magnet. Mater. 299 445

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    Yang Z Y 2011 Acta Phys. Sin. 60 037501 (in Chinese)[杨子元 2011 物理学报 60 037501]

    [45]
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    Bramley R, Strach S J 1983 Chem. Rev. 83 49

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    Rudowicz C, Misra S K 2001 Appl. Spectr. Rev. 36 11

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    Lenglet M, Hochu F, Music S 1995 Solid State Commmun. 94 211

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    Fraga S, Karwowski J, Saxena K M S 1976 Handbook of Atomic Data, Elsevier, Amsterdam

    [62]
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    Morrison C A 1992 Crystal Field for Transition-Metal Ions in laser Host Materials, Springer-Verlag, Berlin

    [64]
    [65]

    Zheng W C, Wu S Y 1999 J. Phys.: Condens. Matter 11 3127

    [66]

    Zhao M G, Xu J A, Bai G R, Xie H S 1983 Phys. Rev. B 27 1516

    [67]
    [68]

    Henning J C M, Van Den Boom H 1973 Phys. Rev. 8 2255

    [69]
    [70]

    Schlfer H L, Gliemann G 1969 Basic Principles of Ligand Field Theory, Wiley-Interscience, London p47

    [71]
    [72]

    Newman D J, Ng B 1989 Rep. Prog. Phys. 52 699

    [73]
    [74]
    [75]

    Newman D J, Urban W 1975 Adv. Phys. 24 793

    [76]

    Yu W L 1994 J. Phys.: Condens. Matter 6 5105

    [77]
    [78]

    Newman D J, Pryce D C, Runciman W A 1978 Am. Mineral. 63 1278

    [79]
    [80]
    [81]

    Edgar A 1976 J. Phys. C: Solid State Phys. 9 4304

    [82]

    Yu W L, Zhao M G, Lin Z Q 1985 J. Phys. C: Solid State Phys. 18 1857

    [83]
    [84]

    Yang Z Y 2010 Physica B 406 3975

    [85]
    [86]
    [87]

    Yang Z Y 2009 Chinese Phys. B 18 1253

  • [1]

    Chen L, Younian L, Zhouguang L, Kelong H 2006 Mater. Chem. Phys. 97 247

    [2]
    [3]

    Pisani L, Maitra T, ValentR 2006 Phys. Rev. B 73 205204

    [4]

    Hill R J, Craig J R, Gibbs G V 1979 Phys. Chem. Miner. 4 317

    [5]
    [6]

    Seko A, Yuge K, Oba F, Kuwabara A, Tanaka I 2006 Phys. Rev. B 73 184117

    [7]
    [8]

    Da Silva M A F M, Pedro S S, Sosman L P 2008 Spectr. Acta Part A 69 338

    [9]
    [10]
    [11]

    Rudowicz C, Gnutek P 2009 Physica B 404 3582

    [12]
    [13]

    Yang Z Y and Hao Y 2005 Acta Phys. Sin. 54 2883 (in Chinese)[杨子元, 郝跃 2005 物理学报 54 2883]

    [14]
    [15]

    Qi L, Kuang X Y, Chai R P, Duan M L and Zhang C X 2009 Chin. Phys. B 18 1586

    [16]

    Yang Z Y 2010 Physica B 405 4740

    [17]
    [18]

    Yang L, Yin C H, Jiao Y, Zhang L, Song N, Ru R P 2006 Acta Phys. Sin. 55 1991 (in Chinese)[杨柳, 殷春浩, 焦扬, 张雷, 宋宁, 茹瑞鹏 2006 物理学报 55 1991]

    [19]
    [20]
    [21]

    Zheng W C 1997 Physica B 233 125

    [22]

    Bravo D, Lpez F J 1992 J. Phys.: Condens. Matter 4 10335

    [23]
    [24]
    [25]

    Acikgz M 2011 Spectrochim. Acta Part A 79 533

    [26]
    [27]

    Yeung Y Y, Rudowicz C 1992 Comput. Chem. 16 207

    [28]
    [29]

    Yeung Y Y, Rudowicz C 1993 J. Comput. Phys. 109 150

    [30]

    Rudowicz C, Yang Z Y, Yeung Y Y, Qin J 2003 J Chem. Phys. Solids 64 1419

    [31]
    [32]
    [33]

    Yang Z Y, Hao Y, Rudowicz C, Yeung Y Y 2004 J. Phys.: Condens. Matter 16 3481

    [34]

    Blume M, Watson R E 1963 Proc. Roy. Soc. A 271 565

    [35]
    [36]
    [37]

    Blume M, Watson R E 1962 Proc. Roy. Soc. A 270 127

    [38]

    Wybourne B G 1965 Spectroscopic Properties of Rare Earth, Wiley, New York

    [39]
    [40]

    Marvin H H 1947 Phys. Rev. 71 102

    [41]
    [42]
    [43]

    Hao Y, Yang Z Y 2006 J. Magnet. Magnet. Mater. 299 445

    [44]

    Yang Z Y 2011 Acta Phys. Sin. 60 037501 (in Chinese)[杨子元 2011 物理学报 60 037501]

    [45]
    [46]
    [47]

    Bramley R, Strach S J 1983 Chem. Rev. 83 49

    [48]

    Abragam A, Bleaney B 1970 Electron Paramagnetic Resonance of Transition Ions, (Clarendon Press, Oxford 1986; Dover, New York)

    [49]
    [50]

    Rudowicz C, Misra S K 2001 Appl. Spectr. Rev. 36 11

    [51]
    [52]

    Krebs J J, Stauss G H, Milstein J B 1979 Phys. Rev. B 20 2586

    [53]
    [54]

    Silver B L 1976 Irreducible Tensor Methods (New York: Academic Press)

    [55]
    [56]

    Racah G 1943 Phy. Rev. 63 367

    [57]
    [58]

    Lenglet M, Hochu F, Music S 1995 Solid State Commmun. 94 211

    [59]
    [60]
    [61]

    Fraga S, Karwowski J, Saxena K M S 1976 Handbook of Atomic Data, Elsevier, Amsterdam

    [62]
    [63]

    Morrison C A 1992 Crystal Field for Transition-Metal Ions in laser Host Materials, Springer-Verlag, Berlin

    [64]
    [65]

    Zheng W C, Wu S Y 1999 J. Phys.: Condens. Matter 11 3127

    [66]

    Zhao M G, Xu J A, Bai G R, Xie H S 1983 Phys. Rev. B 27 1516

    [67]
    [68]

    Henning J C M, Van Den Boom H 1973 Phys. Rev. 8 2255

    [69]
    [70]

    Schlfer H L, Gliemann G 1969 Basic Principles of Ligand Field Theory, Wiley-Interscience, London p47

    [71]
    [72]

    Newman D J, Ng B 1989 Rep. Prog. Phys. 52 699

    [73]
    [74]
    [75]

    Newman D J, Urban W 1975 Adv. Phys. 24 793

    [76]

    Yu W L 1994 J. Phys.: Condens. Matter 6 5105

    [77]
    [78]

    Newman D J, Pryce D C, Runciman W A 1978 Am. Mineral. 63 1278

    [79]
    [80]
    [81]

    Edgar A 1976 J. Phys. C: Solid State Phys. 9 4304

    [82]

    Yu W L, Zhao M G, Lin Z Q 1985 J. Phys. C: Solid State Phys. 18 1857

    [83]
    [84]

    Yang Z Y 2010 Physica B 406 3975

    [85]
    [86]
    [87]

    Yang Z Y 2009 Chinese Phys. B 18 1253

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  • Received Date:  22 January 2014
  • Accepted Date:  07 May 2014
  • Published Online:  05 September 2014

Local structure distortion and the spin-Hamiltonian parameters for Fe3+-doped ZnGa2O4 crystal materials

  • 1. Department of Physics and Information Technology, Baoji University of Arts and Science, Baoji 721013, China
Fund Project:  Project supported by the Natural Science Foundation of the Education Department of Shanxi Province (Grant No. 11JK0537).

Abstract: Relations between the spin-Hamiltonian (SH) parameters including the second-order zero-field splitting (ZFS) parameter D, the fourth-order ZFS parameter (a-F), the Zeeman g-factors: g//, g, g(=g//-g) and the structural parameters of ZnGa2O4:Fe3+ crystals have been established by means of the microscopic spin Hamiltonian theory and Newman's crystal field (CF) superposition model. On the basis of this, the SH parameters for Fe3+ magnetic ions in ZnGa2O4:Fe3+ crystals are investigated theoretically using the CFA/MSH (crystal field analysis/microscopic spin-Hamiltonian) software based on the full configuration complete diagonalization method. It is found that the theoretically calculated parameters including the ZFS parameters D, (a-F), and the Zeeman g-factors: g//, g, g(=g//-g) for ZnGa2O4:Fe3 + crystals are in good agreement with experimental data when taking into account the lattice distortions: R=0.0487 nm and =0.192. This investigation reveals that there is a slight local structure distortion due to Fe3 + ions in ZnGa2O4:Fe3+ crystals, but the site of Fe3+ still retains D3d symmetry. On the other hand, it is found for Fe3+ ions in ZnGa2O4:Fe3+ crystals that the contribution to the SH parameters from the spin-orbit (SO) mechanism is the most important one, whereas the contributions to the SH parameters from other four mechanisms, including the spin-spin (SS), spin-other-orbit (SOO), orbit-orbit (OO), and SO-SS-SOO-OO mechanisms, are small.

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