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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >Superposition model study of Cr3+ doped tetra methyl ammonium cadmium chloride
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Superposition model study of Cr3+ doped tetra methyl ammonium cadmium chloride

机译:Cr3 +掺杂的四甲基氯化铵镉的叠加模型研究

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摘要

The zero field splitting parameter D of Cr3+ doped in tetra methyl ammonium cadmium chloride (TMCC) is calculated with perturbation formula using microscopic spin Hamiltonian theory and crystal field parameters from superposition model. The theoretically calculated ZFS parameter for Cr3+ in TMCC single crystal is compared with the experimental value obtained by electron paramagnetic resonance (EPR). The local structure distortion is considered to obtain the crystal field parameters. The theoretical study gives the ZFS parameter D similar to that from experiment. However, calculation considering small distortion in local structure around Cr3+ gives better agreement with the experimental value of ZFS parameter. (C) 2014 Elsevier B.V. All rights reserved.
机译:利用微观自旋哈密顿理论和叠加模型的晶体场参数,利用摄动公式,计算了四甲基氯化铵镉(TMCC)中Cr3 +的零场分裂参数D。将理论计算的TMCC单晶中Cr3 +的ZFS参数与通过电子顺磁共振(EPR)获得的实验值进行比较。考虑局部结构变形以获得晶体场参数。理论研究得出的ZFS参数D与实验相似。但是,考虑到Cr3 +周围局部结构的小变形的计算与ZFS参数的实验值具有更好的一致性。 (C)2014 Elsevier B.V.保留所有权利。

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