L10 FeNi（四斜方铅矿）的磁晶各向异性、磁致伸缩和费米面的从头算研究
Ab initio study of magnetocrystalline anisotropy, magnetostriction, and Fermi surface of L10 FeNi (tetrataenite)
摘要：
有序L1 $_0$ FeNi相（四钽酸盐）最近被认为是无稀土永磁体应用的有希望的候选物。在这项工作中，我们计算的几个特性的L1 $_0$ FeNi，其中大部分的结果来自完全相对论全势FPLO方法与广义梯度近似（GGA）。特别值得注意的是磁晶各向异性能（MAE）的总结，各向异性常数$K_3$的全势计算，并结合费米面和三维$\mathbf{k}$分辨MAE的分析。本文中提出的其他计算参数是磁矩$m_{s}$和$m_{l}$、磁致伸缩系数$λ_{001}$、体积模量B $_0$和晶格参数。MAE的总结表明，文献中的实验MAE与计算MAE之间存在较大差异。
英文摘要：
The ordered L1$_0$ FeNi phase (tetrataenite) is recently considered as a promising candidate for the rare-earth free permanent magnets applications. In this work we calculate several characteristics of the L1$_0$ FeNi, where most of the results come form the fully relativistic full potential FPLO method with the generalized gradient approximation (GGA). A special attention deserves the summary of the magnetocrystalline anisotropy energies (MAE's), the full potential calculations of the anisotropy constant $K_3$, and the combined analysis of the Fermi surface and three-dimensional $\mathbf{k}$-resolved MAE. Other calculated parameters presented in this article are the magnetic moments $m_{s}$ and $m_{l}$, magnetostrictive coefficient $λ_{001}$, bulk modulus B$_0$, and lattice parameters. The MAE's summary shows rather big discrepancies between the experimental MAE's from literature and also between the calculated MAE's.
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