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介绍了一种基于从头计算的DV-X方法和有效哈密顿量模型, 它可以计算晶体中掺杂离子的晶体场参数和旋轨耦合参数, 尤其适合计算低对称性的晶体. 对于低对称性的晶体, 参数的数目比能级的数目多, 因此通过实验能级拟合确定所有的参数不太准确, 而从头计算法可以准确地确定所有的晶体场参数和旋轨耦合参数. 首先用这种模型计算了Yb3+掺杂GdTaO4晶体中的晶体场参数和旋轨耦合参数, 然后给出了Yb3+在GdTaO4中的能级结构, 并分析了Yb3+: GdTaO4的发射谱形成一个连续的发射带. 这有利于激光的调谐和锁模激光输出, 预言了Yb3+: GdTaO4 有望成为新型全固态超短脉冲激光工作物质. 同样用这种模型分别计算了Yb3+掺杂YTaO4和 ScTaO4中的晶体场参数和旋轨耦合参数, 并给出了Yb3+在YTaO4 和ScTaO4中的能级结构, 得到了与Yb3+: GdTaO4晶体类似的结论.In this paper, the DV-X method of ab-initio calculations and the effective Hamiltonian model are introduced to calculate the crystal-field and spin-orbit parameters of rare earth ions doped in various crystals, especially for the crystal with low-symmetry. For the low-symmetry crystal, the number of parameters is more than that of energy levels, thus experimental energy levels fitting cannot determine all parameters, while ab-initio calculations can determine all crystal-field and spin-orbit parameters accurately. Firstly, the crystal-field and spin-orbit parameters of Yb3+ doped in GdTaO4 crystal are calculated by this model, and then the energy level structure of Yb3+:GdTaO4 is given and the continuous emission band of Yb3+:GdTaO4 emission spectrum is analyzed, which is conducive to the laser tunable and laser mode-locking output, so Yb3+:GdTaO4 is a potential laser medium for high efficiency laser operation and new ultrashort pulse output. Also, the crystal-field and spin-orbit parameters of Yb3+ doped in YTaO4 and ScTaO4 are calculated by this model, and the energy level structures of Yb3+:YTaO4 and Yb3+ :ScTaO4 are given, which leads to a conclusion similar to that drawn from the Yb3+:GdTaO4 crystal.
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Keywords:
- rare earth tantalates /
- DV-X method /
- effective Hamiltonian model /
- crystal-field parameters
[1] Pontes F M, Maurera M M, Souza A G, Longo E, Leite E R, Magnani R, Machado M C, Pizani P S, Varela J A 2003 J. Eur. Ceram. Soc. 23 3001
[2] Gironnet J, Mikhailik V B, Kraus H, Marcillac P, Coron N 2008 Nucl. Instrum. Meth. A 594 358
[3] Lempicki A, Glodo J, Coron N 1998 Nucl. Instrum. Meth. A 416 333
[4] Forbes T Z, Nyman M, Rodriguez M A, Navrotsky A 2010 J. Solid State Chem. 183 2516
[5] Liu W P, Zhang Q L, Ding L H, Sun D L, Luo J Q, Yin S T 2009 J. Alloys Compd. 474 226
[6] Cava R J, Murphy D W, Zahurak S M 1983 J. Electrochem. Soc. 130 2345
[7] Silva R A, Tirao G, Cusatis C, Andreeta J P 2005 J. Cryst. Growth 274 512
[8] Blasse G, Brill A 1970 J. Lumin. 3 109
[9] Tsunekawa S, Yamauchi H, Sasaki K, Yamaguchi Y, Fukuda T 1996 J. Alloys Compd. 245 89
[10] Li B, Gu Z N Lin J H, Su M Z 2000 J. Mater. Sci. 35 1139
[11] Dieke G H 1968 Spectra and Energy Levels of Rare Earth Ions in Crystals (New York: Interscience New York) p12
[12] Carnall W T, Fields P R, Rajnak K 1968 J. Chem. Phys. 49 4424
[13] Newman D J, Betty N 2000 Crystal Field Handbook (Cambridge: Cambridge University Press) p43
[14] Guo C X, Cui H B 1996 Acta Phys. Sin. 45 1409 (in Chinese) [郭常新, 崔宏滨 1996 45 1409]
[15] Ruiperez F, Barandiaran A Seijo L 2005 J. Chem. Phys. 123 244703
[16] Pascual J L, Schamps J, Barandiaran Z, Seijo L 2006 Phys. Rev. B 74 104105
[17] Andriesson J, Kolk E, Dorenbos P 2007 Phys. Rev. B 76 075124
[18] Lin Q B, Li R Q, Wen Y H, Zhu Z Z 2008 Acta Phys. Sin. 57 181 (in Chinese) [林秋宝, 李仁全, 文玉华, 朱梓忠 2008 57 181]
[19] Reid M F, Duan C K, Zhou H W 2009 J. Alloys Compd. 488 591
[20] Reid M F, Hu L S Frank S, Duan C K Xia S D, Yin M 2010 Eur. J. Inorg. Chem. 2010 2649
[21] Rosen A, Ellis D E 1975 J. Chem. Phys. 62 3039
[22] Hu L S, Reid M F, Duan C K, Xia S D, Yin M 2011 J. Phys.: Condens. Matter 23 045501
[23] Pieteraon L V, Reid M F, Wegh R, Soverna S, Meijerink A 2002 Phys. Rev. B 65 045113
[24] Zhang Q L, Zhou W L, Liu W P, Ding L H, Luo J Q, Yin S T, Jiang H H 2010 Acta Opt. Sin. 30 849 (in Chinese) [张庆礼, 周文龙, 刘文鹏, 丁丽华, 罗建乔, 殷绍唐, 江海河 2010 光学学报 30 849]
[25] Newman D J, Betty N 2000 Crystal Field Handbook (Cambridge: Cambridge University Press) pp24-26
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[1] Pontes F M, Maurera M M, Souza A G, Longo E, Leite E R, Magnani R, Machado M C, Pizani P S, Varela J A 2003 J. Eur. Ceram. Soc. 23 3001
[2] Gironnet J, Mikhailik V B, Kraus H, Marcillac P, Coron N 2008 Nucl. Instrum. Meth. A 594 358
[3] Lempicki A, Glodo J, Coron N 1998 Nucl. Instrum. Meth. A 416 333
[4] Forbes T Z, Nyman M, Rodriguez M A, Navrotsky A 2010 J. Solid State Chem. 183 2516
[5] Liu W P, Zhang Q L, Ding L H, Sun D L, Luo J Q, Yin S T 2009 J. Alloys Compd. 474 226
[6] Cava R J, Murphy D W, Zahurak S M 1983 J. Electrochem. Soc. 130 2345
[7] Silva R A, Tirao G, Cusatis C, Andreeta J P 2005 J. Cryst. Growth 274 512
[8] Blasse G, Brill A 1970 J. Lumin. 3 109
[9] Tsunekawa S, Yamauchi H, Sasaki K, Yamaguchi Y, Fukuda T 1996 J. Alloys Compd. 245 89
[10] Li B, Gu Z N Lin J H, Su M Z 2000 J. Mater. Sci. 35 1139
[11] Dieke G H 1968 Spectra and Energy Levels of Rare Earth Ions in Crystals (New York: Interscience New York) p12
[12] Carnall W T, Fields P R, Rajnak K 1968 J. Chem. Phys. 49 4424
[13] Newman D J, Betty N 2000 Crystal Field Handbook (Cambridge: Cambridge University Press) p43
[14] Guo C X, Cui H B 1996 Acta Phys. Sin. 45 1409 (in Chinese) [郭常新, 崔宏滨 1996 45 1409]
[15] Ruiperez F, Barandiaran A Seijo L 2005 J. Chem. Phys. 123 244703
[16] Pascual J L, Schamps J, Barandiaran Z, Seijo L 2006 Phys. Rev. B 74 104105
[17] Andriesson J, Kolk E, Dorenbos P 2007 Phys. Rev. B 76 075124
[18] Lin Q B, Li R Q, Wen Y H, Zhu Z Z 2008 Acta Phys. Sin. 57 181 (in Chinese) [林秋宝, 李仁全, 文玉华, 朱梓忠 2008 57 181]
[19] Reid M F, Duan C K, Zhou H W 2009 J. Alloys Compd. 488 591
[20] Reid M F, Hu L S Frank S, Duan C K Xia S D, Yin M 2010 Eur. J. Inorg. Chem. 2010 2649
[21] Rosen A, Ellis D E 1975 J. Chem. Phys. 62 3039
[22] Hu L S, Reid M F, Duan C K, Xia S D, Yin M 2011 J. Phys.: Condens. Matter 23 045501
[23] Pieteraon L V, Reid M F, Wegh R, Soverna S, Meijerink A 2002 Phys. Rev. B 65 045113
[24] Zhang Q L, Zhou W L, Liu W P, Ding L H, Luo J Q, Yin S T, Jiang H H 2010 Acta Opt. Sin. 30 849 (in Chinese) [张庆礼, 周文龙, 刘文鹏, 丁丽华, 罗建乔, 殷绍唐, 江海河 2010 光学学报 30 849]
[25] Newman D J, Betty N 2000 Crystal Field Handbook (Cambridge: Cambridge University Press) pp24-26
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