Magnetic Compton profiles of iron and nickel.
Magnetic Compton profiles of iron and nickel.
复制标题
铁和镍的磁性康普顿型材。
DOI：
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发表时间：
1990
期刊：
影响因子：
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通讯作者：
Asano
中科院分区：
文献类型：
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作者：
Kubo;Asano
在局域自旋密度近似的基础上，用全势线性化缀加平面波(FLAPW)方法计算了铁和镍的磁康普顿分布。这些结果与Sakai等人的实验数据符合得很好。具有极高的统计准确性。FLAPW的计算表明，铁的<100>和<110>方向的MCP和镍的<100>方向的MCP存在微小但明显的差异。在铁的情况下，通过降低p态的重心来进行参数化的FLAPW计算，以合理地描述少数自旋第三带的N中心空穴口袋。由参数化的FLAPW计算得到的MCP与实验数据符合得很好。Sakai等人铁和镍的实验MCP的比较。根据目前的计算和到目前为止已报道的其他结果，清楚地表明MCP研究对于在能带计算中对自旋极化波函数的关键测试是有用的。
Magnetic Compton profiles (MCP's) are calculated for iron and nickel by the full-potential linearized augmented-plane-wave (FLAPW) method on the basis of the local-spin-density approximation. These results are in good agreement with the experimental data of Sakai et al. with excellent statistical accuracy. The FLAPW calculations leave slight but noticeable discrepancies in the MCP's along the 〈100〉 and 〈110〉 directions for iron and the 〈100〉 direction for nickel. In the case of iron, the parametrized FLAPW calculations are performed by lowering the center of gravity of p states to reasonably describe the N-centered hole pocket of the minority-spin third band. The MCP's obtained from the parametrized FLAPW calculation show excellent agreement with the experimental data. The comparison of the experimental MCP's of iron and nickel of Sakai et al. with the present calculations and others so far reported clearly demonstrates that the MCP investigations are useful for a critical test of the spin-polarized wave functions in the band calculations.