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基于Newman的晶场叠模型与微观自旋哈密顿理论，建立了ZnGa2O4：Fe3 + 晶体材料中磁性离子Fe3+局域结构与其自旋哈密顿（spin-Hamiltonian，SH）参量（包括二阶零场分裂（zero-field splitting，ZFS）参量D，四阶ZFS参量（a-F），Zeeman g因子：g//，g， g（=g//-g））之间的定量关系. 采用以全组态完全对角化方法为理论背景的CFA/MSH（Crystal Filed Analysis/Microscopic Spin Hamiltonian）研究软件，研究了ZnGa2O4：Fe3+材料中磁性离子Fe3 +的SH参量与其局域结构的依赖关系. 研究表明：对于ZnGa2O4：Fe3+ 晶体材料，当磁性离子Fe3+的局域结构畸变参数 R =0.0487 nm， =0.192时，其基态SH参量理论计算结果与实验测量符合很好，进一步表明Fe3 +掺入晶体材料后将引起磁性Fe3 +离子局域结构的微小畸变，但其仍然保持D3d点群对称局域结构. 在此基础上研究分析了SH参量的微观起源，结果表明：ZnGa2O4：Fe3+晶体材料的SH参量主要来源于SO（spin-orbit）磁相互作用机理，来自其他磁相互作用机理（包括SS（spin-spin），SOO（spin-other-orbit），OO（orbit-orbit），SO-SS-SOO-OO）的贡献比较小.
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关键词:
- ZnGa2O4：Fe3+ /
- 局域结构畸变 /
- 自旋哈密顿参量 /
- 磁相互作用
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.-
Keywords:
- ZnGa2O4：Fe3+ /
- local structure distortion /
- spin-Hamiltonian (SH) parameter /
- magnetic interaction
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[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
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[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 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 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 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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