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Accuracy of the spin sum rule in XMCD for the transition-metal L edges from manganese to copper

机译:XMCD中从锰到铜的过渡金属L边缘的自旋求和规则的精度

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The effective spin sum rule is widely used in the quantitative analysis of x-ray magnetic circular dichroism spectra. Here, this important, though imperfect, sum rule is reviewed with a detailed analysis of the various sources for errors and deviations. The simulations confirm that the final state effects of the core level spin-orbit coupling and the core-valence exchange interactions (multiplet effects) are linearly related with the effective spin sum-rule error. Within the charge transfer multiplet approach, we have analyzed these effects, in combination with the interactions affecting the magnetic ground state, including the crystal field strength, the charge transfer effects, the exchange (magnetic) field, and the 3d spin-orbit coupling. We find that for the late transition-metal systems, the error in the effective spin moment is between 5% and 10%, implying that for covalent and/or metallic systems the effective spin sum rule is precise to within 5-10 %. The error for 3d~5 systems is ~30% and for 3d~4 systems, the error is very large, implying that, without further information, the derived effective spin sum-rule values for 3d~4 systems have no meaning.
机译:有效自旋和规则被广泛用于X射线磁性圆二色性光谱的定量分析。在这里,对这一重要的尽管不完善的求和规则进行了回顾,并详细分析了各种误差和偏差来源。仿真证实,核心水平自旋轨道耦合的最终状态效应和核心价交换相互作用(多重效应)与有效自旋和规则误差线性相关。在电荷转移多重方法中,我们结合影响磁性基态的相互作用(包括晶体场强度,电荷转移效应,交换(磁场)和3d自旋轨道耦合)分析了这些效应。我们发现,对于后期过渡金属系统,有效自旋矩的误差在5%至10%之间,这意味着对于共价和/或金属系统,有效自旋总和规则精确到5-10%之内。 3d〜5系统的误差约为30%,而3d〜4系统的误差非常大,这意味着在没有进一步信息的情况下,得出的3d〜4系统的有效自旋和规则值没有意义。

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