Theoretical studies on the SH parameters and local distortion structure of KCl:Ag~(2+) crystal

Li W.L.; Li X.M.; Feng W.L.; Yang W.J.; Tao C.Y.

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Theoretical studies on the SH parameters and local distortion structure of KCl:Ag~(2+) crystal

机译：KCl：Ag〜（2+）晶体SH参数和局部畸变结构的理论研究

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Complete diagonalization of the energy matrix and high order perturbation formulae of spin-Hamiltonian (SH) parameters possessing D_(4h) symmetry for the 4d~9 ion based on the crystal- and ligand-field theory in tetragonal symmetry are expressed and applied to the study of local distortion structure of the KCl:Ag~(2+) crystal. The calculated results agree well with experimental findings. Both complete diagonalization of energy matrix and high order perturbation approach are appropriate for the investigations of SH parameters of 4d~9 ions in tetragonal crystals. Tetragonal distortion due to the JahnTeller effect for the tetragonal Ag~(2+) center at the K site of KCl crystal is also acquired from the calculations.

机译：基于四方对称的晶体场和配体场理论，表达了4d〜9离子具有D_（4h）对称性的自旋哈密顿（SH）参数的能量矩阵的完全对角化和高阶扰动公式，并将其应用于研究KCl：Ag〜（2+）晶体的局部畸变结构计算结果与实验结果非常吻合。能量矩阵的完全对角化和高阶扰动方法均适用于研究四方晶体中4d〜9离子的SH参数。计算还得到了由于KCl晶体K位处的四方Ag〜（2+）中心的JahnTeller效应引起的四方畸变。

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《Physica, B. Condensed Matter》 |2011年第1期|共3页
作者
Li W.L.; Li X.M.; Feng W.L.; Yang W.J.; Tao C.Y.;
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正文语种 eng
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Ag~(2+); Crystal- and ligand-field theory; Distortion structure; KCl; Spin-Hamiltonian (SH) parameters; Crystal- and ligand-field theory; Distortion structure; KCl; Spin-Hamiltonian (SH) parameters;

机译：Ag〜（2+）;晶体和配体场理论;畸变结构;KCl;自旋哈密顿（SH）参数;晶体和配体场理论;畸变结构;KCl;自旋哈密顿（SH）参数;

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1. Theoretical studies on the SH parameters and local distortion structure of KCl:Ag~(2+) crystal [J] . Li W.L., Li X.M., Feng W.L., Physica, B. Condensed Matter . 2011,第1期

机译：KCl：Ag〜（2+）晶体SH参数和局部畸变结构的理论研究
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Theoretical studies on the SH parameters and local distortion structure of KCl:Ag~(2+) crystal

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