Method for fitting crystal field parameters and the energy level fitting for Yb^3＋ in crystal Sc2O3

A method to compute the numerical derivative of eigenvalues of parameterized crystal field Hamiltonian matrix is given, based on the numerical derivatives the general iteration methods such as Levenberg-Marquardt, Newton method, and so on, can be used to solve crystal field parameters by fitting to...

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Veröffentlicht in:	Chinese physics B 2010 (8), p.582-589
1. Verfasser:	张庆礼宁凯杰肖进丁丽华周文龙刘文鹏殷绍唐江海河
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Sprache:	eng
Schlagworte:	Rietveld方法哈密顿矩阵拟合方法晶体场参数晶场参数能级分裂
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creator	张庆礼宁凯杰肖进丁丽华周文龙刘文鹏殷绍唐江海河
description	A method to compute the numerical derivative of eigenvalues of parameterized crystal field Hamiltonian matrix is given, based on the numerical derivatives the general iteration methods such as Levenberg-Marquardt, Newton method, and so on, can be used to solve crystal field parameters by fitting to experimental energy levels. With the numerical eigenvalue derivative, a detailed iteration algorithm to compute crystal field parameters by fitting experimental energy levels has also been described. This method is used to compute the crystal parameters of Yb^3＋ in Sc2O3 crystal, which is prepared by a co-precipitation method and whose structure was refined by Rietveld method. By fitting on the parameters of a simple overlap model of crystal field, the results show that the new method can fit the crystal field energy splitting with fast convergence and good stability.
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With the numerical eigenvalue derivative, a detailed iteration algorithm to compute crystal field parameters by fitting experimental energy levels has also been described. This method is used to compute the crystal parameters of Yb^3＋ in Sc2O3 crystal, which is prepared by a co-precipitation method and whose structure was refined by Rietveld method. 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With the numerical eigenvalue derivative, a detailed iteration algorithm to compute crystal field parameters by fitting experimental energy levels has also been described. This method is used to compute the crystal parameters of Yb^3＋ in Sc2O3 crystal, which is prepared by a co-precipitation method and whose structure was refined by Rietveld method. By fitting on the parameters of a simple overlap model of crystal field, the results show that the new method can fit the crystal field energy splitting with fast convergence and good stability.</abstract></addata></record>
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subjects	Rietveld方法哈密顿矩阵拟合方法晶体场参数晶场参数能级分裂
title	Method for fitting crystal field parameters and the energy level fitting for Yb^3＋ in crystal Sc2O3
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