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Cs2NaMF6(M=Al, Ga):Cr3+ 络合分子体系局域结构和基态分裂的理论研究

王利霞 邝小渝 李慧芳 柴瑞鹏 王怀谦

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Cs2NaMF6(M=Al, Ga):Cr3+ 络合分子体系局域结构和基态分裂的理论研究

王利霞, 邝小渝, 李慧芳, 柴瑞鹏, 王怀谦

Theoretical study of local structure and ground-state splitting of Cs2NaMF6(M=Al, Ga):Cr3+ complex molecule systems

Wang Li-Xia, Kuang Xiao-Yu, Li Hui-Fang, Chai Rui-Peng, Wang Huai-Qian
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  • 采用双自旋轨道耦合系数模型并结合完全能量矩阵的方法对Cs2NaMF6(M=Al, Ga):Cr3+ 体系中Cr3+ 离子的基态分裂和局域结构进行了研究.通过模拟光谱和EPR谱确定了Cr3+ 取代 M3+ 形成的两种占位结构的畸变角,发现用双自旋轨道耦合系数模型与单自旋轨道耦合系数模型计算出的畸变角Δθ存在较大的差异.这表
    Based on the two spin orbit coupling parameter model and the complete energy matrices for a d3 configuration ion in a trigonal ligand field, the local structure and the ground-state splitting of Cr3+ ion in Cs2NaMF6(M=Al, Ga):Cr3+ systems have been studied. By simulating the EPR parameter D and the optical spectra, the distorted angles of two inequivalent sites formed by Cr3+ replacing M3+ are determined and the obvious difference of the distorted angles Δθ calculated by using two spin orbit coupling parameter model and single spin orbit coupling parameter model is found. Our results indicate that the influence of ligand F- can not be ignored with respect to spin orbit coupling mechanism when the energy level fine structure and local structure distortion of fluoride complex molecules are studied. Meanwhile, the dependence of EPR parameter D on angle θ, average parameter ζ1 and divergent parameter ζ2 is discussed, respectively.
    • 基金项目: 国家自然科学基金(批准号:10774103,10974138)资助的课题.
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    Bordallo H N, Wang X, Hanif K M, Strouse G F, Da Fonseca R J M, Sosman L P, Tavares Jr A D, 2002 J. Phys.: Condens. Matter 14 12383

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    Babel D, Haegele R, Pausewang G, Wall F 1973 Mater. Res. Bull. 8 1371

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    Sugano S, Tanabe Y, Kamimura H 1970 Multiplets of Transition Metal Ions in Crystals (New York: Academic)

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    Curie D, Barthon C, B Canny 1974 J. Chem. Phys. 61 3048

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

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    Du M L, Rudowicz C 1992 Phys. Rev. B 46 8974

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    Griffith J S 1964 Theory of Transition-Metal Ions (London: Cambridge University press)

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    Slater J C 1960 Quantum Theory of Atomic Structure (New York: McGraw-Hill)

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

    [19]

    Li F Z, Zhou Y Y 1998 Acta Phys. Sin. 47 472 (in Chinese) [李福珍、周一阳1998 物理学报47 472]

    [20]

    Abragam A, Bleaney B 1970 Electron Paramagnetic Resonance of Transition Ions (New York: Oxford University Press)

    [21]

    Bordallo H N, Henning R W, Sosman L P, Da Fonseca R J M, Tavares Jr A D, Hanif K M, Strouse G F 2001 J. Chem. Phys. 115 4300

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    Zheng W C 1995 Phys. B 215 255

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    Li Z M, Shuen W L 1996 J. Phys. Chem. Solids 57 1673

    [24]

    Cao X Z, Song T Y, Wang X Q 1997 Inorganic Chemistry (Beijing: HigherEducation Press) (in Chinese) [曹锡章、宋天佑、王杏乔1997 无机化学(北京:高等教育出版社)]

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    Clementi E, Raimondi D L 1963 J. Chem. Phys. 38 2686

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    Clementi E, Raimondi D L, Reinhardt W P 1967 J. Chem. Phys. 47 1300

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    Huang J L, Kuang X Y, Li Y 2008 Chem. Phys. Lett. 458 227

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    Wei Q, Yang Z Y, Wang C J, Xu Q M 2007 Acta Phys. Sin. 56 507 (in Chinese) [魏 群、杨子元、王参军、许启明1997 物理学报56 507]

  • [1]

    Vrielinck H, Loncke F, Callens F, Matthys P 2004 Phys. Rev. B 70 144111

    [2]

    Agate B, Rafailov E U, Sibbett W, Saltiel S M, Battle P, Fry T, Noonan E 2003 Opt. Lett. 28 1963

    [3]

    Keller U 2003 Nature 424 831

    [4]

    Sosman L P, Tavares Jr A D, Da Fonseca R J M, Abritta T, Khaidukov N M 2000 Solid State Commun. 114 661

    [5]

    Da Fonseca R J M, Tavares Jr A D, Silva P S, Abritta T, Khaidukov N M 1999 Solid State Commun. 110 519

    [6]

    Fargin E, Lestienne B, Dance J M 1990 Solid State Commun. 75 769

    [7]

    Vrielinck H, Khaidukov N M, Callens F, Matthys P 2002 Radiat. Eff. Defects Solids 157 1155

    [8]

    Pueyo L, Richardson J W 1977 J. Chem. Phys. 67 3583

    [9]

    Knox K 1960 Acta Cryst. 13 507

    [10]

    Bordallo H N, Wang X, Hanif K M, Strouse G F, Da Fonseca R J M, Sosman L P, Tavares Jr A D, 2002 J. Phys.: Condens. Matter 14 12383

    [11]

    Babel D, Haegele R, Pausewang G, Wall F 1973 Mater. Res. Bull. 8 1371

    [12]

    Sugano S, Tanabe Y, Kamimura H 1970 Multiplets of Transition Metal Ions in Crystals (New York: Academic)

    [13]

    Curie D, Barthon C, B Canny 1974 J. Chem. Phys. 61 3048

    [14]

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

    [15]

    Du M L, Rudowicz C 1992 Phys. Rev. B 46 8974

    [16]

    Griffith J S 1964 Theory of Transition-Metal Ions (London: Cambridge University press)

    [17]

    Slater J C 1960 Quantum Theory of Atomic Structure (New York: McGraw-Hill)

    [18]

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

    [19]

    Li F Z, Zhou Y Y 1998 Acta Phys. Sin. 47 472 (in Chinese) [李福珍、周一阳1998 物理学报47 472]

    [20]

    Abragam A, Bleaney B 1970 Electron Paramagnetic Resonance of Transition Ions (New York: Oxford University Press)

    [21]

    Bordallo H N, Henning R W, Sosman L P, Da Fonseca R J M, Tavares Jr A D, Hanif K M, Strouse G F 2001 J. Chem. Phys. 115 4300

    [22]

    Zheng W C 1995 Phys. B 215 255

    [23]

    Li Z M, Shuen W L 1996 J. Phys. Chem. Solids 57 1673

    [24]

    Cao X Z, Song T Y, Wang X Q 1997 Inorganic Chemistry (Beijing: HigherEducation Press) (in Chinese) [曹锡章、宋天佑、王杏乔1997 无机化学(北京:高等教育出版社)]

    [25]

    Clementi E, Raimondi D L 1963 J. Chem. Phys. 38 2686

    [26]

    Clementi E, Raimondi D L, Reinhardt W P 1967 J. Chem. Phys. 47 1300

    [27]

    Huang J L, Kuang X Y, Li Y 2008 Chem. Phys. Lett. 458 227

    [28]

    Wei Q, Yang Z Y, Wang C J, Xu Q M 2007 Acta Phys. Sin. 56 507 (in Chinese) [魏 群、杨子元、王参军、许启明1997 物理学报56 507]

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出版历程
  • 收稿日期:  2009-12-14
  • 修回日期:  2010-01-17
  • 刊出日期:  2010-09-15

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