Theoretical investigations of the local distortion and electron paramagnetic resonance parameter for CdCl2:V2+ and CsMgX3:V2+ (X=Cl, Br) systems

doi:10.1088/1674-1056/19/6/067103

中国物理B ›› 2010, Vol. 19 ›› Issue (6): 67103-067103.doi: 10.1088/1674-1056/19/6/067103

Theoretical investigations of the local distortion and electron paramagnetic resonance parameter for CdCl₂:V²⁺ and CsMgX₃:V²⁺ (X=Cl, Br) systems

李成刚, 邝小渝, 段美玲, 张彩霞, 柴瑞鹏

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

收稿日期:2009-10-24 出版日期:2010-06-15 发布日期:2010-06-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos.~10774103 and 10974138).

Theoretical investigations of the local distortion and electron paramagnetic resonance parameter for CdCl₂:V²⁺ and CsMgX₃:V²⁺ (X=Cl, Br) systems

Li Cheng-Gang(李成刚), Kuang Xiao-Yu(邝小渝)^†, Duan Mei-Ling(段美玲), Zhang Cai-Xia(张彩霞), and Chai Rui-Peng(柴瑞鹏)

Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China

Received:2009-10-24 Online:2010-06-15 Published:2010-06-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos.~10774103 and 10974138).

摘要/Abstract

摘要： This paper systematically investigates the local distortion and electron paramagnetic resonance (EPR) parameter for CdCl₂:V²⁼ and CsMgX₃:V²⁼ (X=Cl, Br) systems on the basis of the complete energy matrix, in which not only the contributions due to the spin--orbit coupling of the central ions but also that of the ligands are considered. To describe the difference of overlapping between d-orbits and p orbit, two spin--orbit coupling coefficients are introduced. By simulating the crystal field parameter and EPR parameter, the local distortion parameters are studied and the relationships between the EPR parameter and the spin--orbit coupling coefficients as well as divergent parameter are discussed. These results show that the local structures exhibit compression distortion for CdCl₂:V²⁼ and elongation distortions for CsMgX₃:V^{2 + } (X=Cl, Br), respectively. It notes that the empirical formula R \approx R_{\rm H} + (r_{\rm i} - r_{\rm h} ) / 2 is not suitable for CdCl₂:V²⁼ and CsMgX₃:V²⁼ (X=Cl, Br) systems. The contributions of ligand to spin--orbit coupling interaction cannot be neglected for strong covalent systems, especially for V²⁼ doped in CsMgBr₃:V²⁼.

Abstract: This paper systematically investigates the local distortion and electron paramagnetic resonance (EPR) parameter for CdCl₂:V²⁺ and CsMgX₃:V²⁺ (X=Cl, Br) systems on the basis of the complete energy matrix, in which not only the contributions due to the spin--orbit coupling of the central ions but also that of the ligands are considered. To describe the difference of overlapping between d-orbits and p orbit, two spin--orbit coupling coefficients are introduced. By simulating the crystal field parameter and EPR parameter, the local distortion parameters are studied and the relationships between the EPR parameter and the spin--orbit coupling coefficients as well as divergent parameter are discussed. These results show that the local structures exhibit compression distortion for CdCl₂:V²⁺ and elongation distortions for CsMgX₃:V²⁺ (X = Cl, Br), respectively. It notes that the empirical formula $R \approx R_{\rm H} + (r_{\rm i} - r_{\rm h} ) / 2$ is not suitable for CdCl₂:V²⁺ and CsMgX₃:V²⁺ (X = Cl, Br) systems. The contributions of ligand to spin--orbit coupling interaction cannot be neglected for strong covalent systems, especially for V²⁺ doped in CsMgBr₃:V²⁺.

Key words: complete energy matrix, two spin--orbit coupling parameter model

中图分类号: (Other ions and impurities)

76.30.Lh

71.70.Ej (Spin-orbit coupling, Zeeman and Stark splitting, Jahn-Teller effect) 71.70.Ch (Crystal and ligand fields) 61.72.S- (Impurities in crystals)

李成刚, 邝小渝, 段美玲, 张彩霞, 柴瑞鹏. Theoretical investigations of the local distortion and electron paramagnetic resonance parameter for CdCl₂:V²⁺ and CsMgX₃:V²⁺ (X=Cl, Br) systems[J]. 中国物理B, 2010, 19(6): 67103-067103.

Li Cheng-Gang(李成刚), Kuang Xiao-Yu(邝小渝), Duan Mei-Ling(段美玲), Zhang Cai-Xia(张彩霞), and Chai Rui-Peng(柴瑞鹏). Theoretical investigations of the local distortion and electron paramagnetic resonance parameter for CdCl₂:V²⁺ and CsMgX₃:V²⁺ (X=Cl, Br) systems[J]. Chin. Phys. B, 2010, 19(6): 67103-067103.

参考文献 39

[1]	Zheng W C and Zhou Q 2006 Spectrochim. Acta Part. A 63 126
[2]	Dong H N, Wu X X, Wu S Y and Zheng W C 2002 Acta Phys. Sin . 51 616 (in Chinese)
[3]	Li Y F, Kuang X Y, Gao M L, Zhao Y R and Wang H Q 2009 Chin. Phys . B 18 2967
[4]	Sugano S, Tanabe Y and Kamimura H 1970 Multiplets of Transition Metal Ions in Crystals (New York: Academic)
[5]	Viccaro M H de A, Sundaram S and Sharma R R 1982 Phys. Rev . B 25 7731
[6]	Du M L 1992 Phys. Rev . B 46 5274
[7]	Du M L and Rudowicz C 1992 Phys. Rev . B 46 8974
[8]	Zheng W C and Wu S Y 1998 Physica B 245 123
[9]	Wu S Y, Gao X Y and Dong H N 2006 J. Magn. Magn. Mater. 301 67
[10]	Wu S Y, Gao X Y and Dong H N 2004 Spectrochim. Acta 63 754
[11]	Wu S Y, Yan W Z and Gao X Y 2004 Spectrochim. Acta Part A 60 701
[12]	Tan X M, Kuang X Y and Zhou K W 2005 Solid State Commun. 136 395
[13]	Li G D, Kuang X Y and Wang H 2006 Chem. Phys. Lett. 429 586
[14]	Kuang X Y 1996 Phys. Lett . A 213 89
[15]	Kuang X Y 1996 Phys. Status Solidi B 197 225
[16]	Mel'nychuk S V, Kramar A V and Kramar V M 2002 SPE Proc . 4607 353
[17]	Hauser A and Gudel H U 1982 J. Lumin . 27 249
[18]	Smith W E 1969 J. Chem. Soc . A 26 77
[19]	Griffith J S 1964 The Theory of Transition-Metal Ions (London: Cambridge University Press) p.~437
[20]	Newman D J and Urban W 1975 Adv. Phys. 24 793
[21]	Van Vleck J H 1932 Phys. Rev . 41 208
[22]	Li Z M and Li F Z 1986 J. Sichuan Normal University (Natural Science Edition) 4 45 (in Chinese)
[23]	Smith W E 1972 J. Chem. Soc. Dalton Trans. 15 1643
[24]	Abragam A and Bleaney B 1970 Electron Paramagnetic Resonance of Transition Ions (Oxford: Oxford University Press)
[25]	Takeuchi H, Tanaka H, Arakawa M and H Ebisu 2005 J. Phys.: Condens. Matter 17 1375
[26]	Voda M 1992 J. Phys.: Condens. Matter 4 7145
[27]	Edgar A, Siege E and Urban W 1980 J. Phys . C: Solid State Phys . 13 6649
[28]	Weast R C 1989 CRC Handbook of Chemistry and Physics (Boca Raton: CRC Press) p.~F187
[29]	Wychoff R W G 1964 Crystal Structures (New York: Wiley) p.~270
[30]	McPherson G L and McPherson A M 1980 J. Phys. Chem. Solids 41 495
[31]	Smith W E 1969 J. Chem. Soc . A 1969 2677
[32]	McPherson G L, Kistenmacher T J and Strucky G D 1970 J. Chem. Phys. 52 815
[33]	Chan I Y, Doetschman D C, Hutchison Jr C A, Kohler B E and Stout J W 1965 J. Chem. Phys. 42 1048
[34]	Zheng W C 1992 Radiat. Eff. Defects Solids 124 233
[35]	Zheng W C 1992 Phys. Rev . B 46 12038
[36]	Moreno M, Barriuso M T and Aramburu J A 1992 Appl. Magn. Reson . 3 283
[37]	Curie D, Barthon C and B Canny 1974 J. Chem. Phys. 61 3048
[38]	Zhao M G, Xu J A, Bai G R and Xie H S 1983 Phys. Rev . 27 1516
[39]	Zhao M G 1985 Ligand Field Theory (Guiyang: Guizhou Press) (in Chinese)

Theoretical investigations of the local distortion and electron paramagnetic resonance parameter for CdCl₂:V²⁺ and CsMgX₃:V²⁺ (X=Cl, Br) systems

Theoretical investigations of the local distortion and electron paramagnetic resonance parameter for CdCl₂:V²⁺ and CsMgX₃:V²⁺ (X=Cl, Br) systems

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