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arXiv 2003.13347cond-mat.str-el
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FeNi中L1 $_0$相的电子关联效应和局域磁矩

Electronic correlation effects and local magnetic moments in L1$_0$ phase of FeNi

A. S. Belozerov, A. A. Katanin, V. I. Anisimov

摘要:

采用密度泛函理论和动力学平均场论相结合的方法,研究了FeNi无稀土永磁体L1 $_0$相的电磁性质.虽然L1 $_0$ FeNi具有轻微的四方畸变的fcc晶格,我们发现,其组成的Fe原子的磁性类似于那些在纯bcc Fe。特别是,我们的研究结果表明,以及本地化的磁矩的Fe网站,这是由于洪德交换形成的存在。同时,Ni位的磁性也更加流动。与纯体心立方Fe类似,Fe $3d$态的自能也表现出非费米液体行为。这可以通过Fe $3d$态密度的特殊性来解释,其在费米能级附近具有明显的峰。我们对局域自旋关联函数和粒子-空穴泡动量依赖性的研究表明,该物质中的磁交换是RKKY型的,铁态提供局域磁矩贡献,镍位对应的态(包括向铁位的虚跳跃)提供巡回贡献.

英文摘要:

We study the electronic and magnetic properties of L1$_0$ phase of FeNi, a perspective rare-earth-free permanent magnet, by using a combination of density functional and dynamical mean-field theory. Although L1$_0$ FeNi has a slightly tetragonally distorted fcc lattice, we find that magnetic properties of its constituent Fe atoms resemble those in pure bcc Fe. In particular, our results indicate the presence of well-localized magnetic moments on Fe sites, which are formed due to Hund's exchange. At the same time, magnetism of Ni sites is much more itinerant. Similarly to pure bcc Fe, the self-energy of Fe $3d$ states is found to show the non-Fermi-liquid behavior. This can be explained by peculiarities of density of Fe $3d$ states, which has pronounced peaks near the Fermi level. Our study of local spin correlation function and momentum dependence of particle-hole bubble suggests that the magnetic exchange in this substance is expected to be of RKKY-type, with iron states providing local-moment contribution, and the states corresponding to nickel sites (including virtual hopping to iron sites) providing itinerant contribution.

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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