Magnetic Compton profiles of Fe by effective potentials
Magnetic Compton profiles of Fe by effective potentials
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Fe 的有效势的磁康普顿分布
DOI：
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发表时间：
2006
期刊：
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通讯作者：
M. Matsumoto
中科院分区：
文献类型：
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作者：
M. Tokii;M. Matsumoto
对铁磁性金属铁的自旋极化带计算、光发射、dHvA （de Haas-van Alphen）实验和康普顿谱实验等研究进行了报道和讨论。然而，bcc铁的理论磁康普顿分布（MCPs）与实验结果不太一致，特别是在低动量区。这种差异是由局部自旋密度近似（LSDA）引起的。Kubo等人利用全势线性化增强平面波（FLAPW）方法，降低p态的重心，计算了bcc Fe的MCPs。计算结果与实验结果吻合较好。最近，我们提出了一种新的对金属有效的LSDA +U方法。对于非磁性态bcc V和bcc Cr，改进了费米曲面的形状和d ε轨道的居数。在本文中，我们证明了我们的LSDA +U方法改善了铁磁性铁的n中心孔袋和mcp的尺寸。我们使用了修改后的WIEN97包，增加了LSDA +UDFT和LSDA +U1.0两种LSDA +U版本。在自洽场（SCF）计算中，采用定矩格式。
Many studies of the ferromagnetic metal Fe have been reported and discussed, such as spin-polarized band calculations, photoemissions, dHvA (de Haas–van Alphen) experiments and Compton profiles experiments. However, theoretical magnetic Compton profiles (MCPs) of bcc Fe are not in good agreement with experimental results, especially in the low momentum region. It is said that this discrepancy is caused in the local spin density approximation (LSDA). Kubo et al calculated the MCPs of bcc Fe with full-potential linearized augmented plane wave (FLAPW) method and lowering the centre of gravity of the p-states. Their results are in good agreement with the experimental one. Recently, we suggested a new LSDA +U method which is effective for metals. For nonmagnetic state bcc V and bcc Cr, the shape of the Fermi surfaces and the population of the d ϵ orbital are improved. In this paper, we show that our LSDA +U method improves the size of the N-centred hole pocket and MCPs for ferromagnetic Fe. We used a modified WIEN97 package by adding two kinds of LSDA +U versions, LSDA +UDFT and LSDA +U1.0. In the self-consistent field (SCF) calculation, the fixed-spin-moment scheme is applied.