Magnetic Compton profiles of Fe and Ni corrected by dynamical electron correlations
Magnetic Compton profiles of Fe and Ni corrected by dynamical electron correlations
复制标题
通过动态电子相关校正的 Fe 和 Ni 的磁康普顿剖面
DOI：
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发表时间：
2011
期刊：
影响因子：
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通讯作者：
Hubert Ebert
中科院分区：
文献类型：
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作者：
D. Benea;J. Min'ar;L. Chioncel;S. Mankovsky;Hubert Ebert
用密度泛函和多体理论相结合的方法计算了Ni和Fe沿[111]方向的磁康普顿分布。在局域自旋密度近似下，理论MCPs不能正确描述零动量转移附近的实验结果。在这项工作中，我们证明了包括动态平均场理论(DMFT)捕获的电子关联显著地改善了理论和实验MCP之间的一致性。特别是，NiMCPs的能量分解给出了自旋极化和Ni6 EV卫星的本征性质的指示，这是一个真正的多体特征。
Magnetic Compton profiles (MCPs) of Ni and Fe along [111] direction have been calculated using a combined Density Functional and many-body theory approach. At the level of the local spin density approximation the theoretical MCPs does not describe correctly the experimental results around the zero momentum transfer. In this work we demonstrate that inclusion of electronic correlations as captured by Dynamical Mean Field Theory (DMFT) improves significantly the agreement between the theoretical and the experimental MCPs. In particular, an energy decomposition of Ni MCPs gives indication of spin polarization and intrinsic nature of Ni 6 eV satellite, a genuine many-body feature.