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arXiv 2402.00799cond-mat.str-el
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从动量空间视角研究Ni的磁性

Investigating the magnetism of Ni from a momentum space perspective

A. D. N. James, E. I. Harris-Lee, S. B. Dugdale

AI总结:

针对Ni的动量空间自旋密度实验与DFT计算长期不符的问题,对比多种理论方法后发现,纳入局域自旋涨落与非局域电子关联处理可精准预测其磁康普顿轮廓。

摘要:

三十多年来,磁康普顿散射实验揭示的动量空间自旋密度,与基于密度泛函理论(DFT)的理论计算结果之间一直存在明显差异。本文通过广泛对比不同理论方法,包括DFT、DFT结合动力学平均场理论,以及Hedin的$GW$近似,发现了能极佳预测Ni的磁康普顿轮廓的途径。我们发现DFT缺失的关键要素是(i)局域自旋涨落和(ii)电子关联的非局域处理。

英文摘要:

For more than three decades, clear discrepancies have existed between spin densities in momentum space revealed by Magnetic Compton scattering experiments and theoretical calculations based on density functional theory (DFT). Here by making a wide comparison between different theoretical methods, including DFT, DFT combined with dynamical mean field theory, and Hedin's $GW$ approximation, we discover how the magnetic Compton profiles of Ni can be predicted remarkably well. We find that the essential ingredients missing in DFT are (i) local spin fluctuations and (ii) a non-local treatment of electron correlations.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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