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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >EPR parameters and local geometry for Cr3+ and V2+ ions in HfS2 crystals
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EPR parameters and local geometry for Cr3+ and V2+ ions in HfS2 crystals

机译:HfS2晶体中Cr3 +和V2 +离子的EPR参数和局部几何形状

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From the high-order perturbation formulas of EPR parameters (zero-field splitting D, g factors g(parallel to), g(perpendicular to) and hyperfine structure constants A(parallel to), A(perpendicular to)) based on the two spin-orbit coupling parameter model for 3d(3) ions in trigonal symmetry, the EPR parameters of Cr3+ and V2+ ions in HfS2 crystals are calculated. From the calculations, it is found that the local trigonal distortion angle theta of impurity center in HfS2:Cr3+ is smaller than that in HfS2 :V2+. The dominant cause of the small zero-field splitting vertical bar D vertical bar and g-anisotropy vertical bar Delta g vertical bar = vertical bar g(parallel to) - g(perpendicular to)vertical bar in HfS2:Cr3+ (compound to HfS2 :V2+) is due to the small local trigonal distortion angle theta rather than to the small impurity-ligand distance R in HfS2:Cr3+. (c) 2005 Elsevier B.V. All rights reserved.
机译:从EPR参数的高阶摄动公式(零场分裂D,g因子g(平行于),g(垂直于)和超精细结构常数A(平行于),A(垂直于))以三角对称的3d(3)离子自旋轨道耦合参数模型,计算了HfS2晶体中Cr3 +和V2 +离子的EPR参数。从计算中发现,HfS2:Cr3 +中的杂质中心的局部三角畸变角θ小于HfS2:V2 +中的。零场分裂垂直线D垂直线和g各向异性垂直线Delta g垂直线= g(平行于)-g(垂直于)垂直线在HfS2:Cr3 +(与HfS2的复合中: V2 +)是由于局部三角形畸变角θ较小,而不是由于HfS2:Cr3 +中的杂质配体距离R小。 (c)2005 Elsevier B.V.保留所有权利。

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