论文标题
L1 $ _0 $ feni（四位矿）中的化学顺序和磁性特性之间的相互作用：第一原理研究
Interplay between chemical order and magnetic properties in L1$_0$ FeNi (tetrataenite): A First-Principles Study
论文作者
论文摘要
我们使用基于第一原理的计算来研究化学顺序与$ l1_0 $ feni的磁性特性之间的相互作用。特别是，我们研究了偏离完美化学顺序的偏差如何影响顺磁和铁磁状态之间的能量差以及重要的磁结晶各向异性能量。我们的计算表明，磁顺序对化学阶端过渡温度的强大影响，相反，通过化学顺序对磁过渡温度的强烈提高。最有趣的是，我们的结果表明，磁各向异性不会显着降低，因为与完美顺序的偏差不大。此外，我们发现在某些情况下，轻微的疾病会导致各向异性高于完全有序的结构。我们进一步分析了磁结晶各向异性与轨道磁矩各向异性之间的相关性，这使得可以研究局部化学环境对这两种量的影响，从而有可能进一步优化磁晶型乳腺各向异性与化学顺序和稳定量的影响。
We use first-principles-based calculations to investigate the interplay between chemical order and the magnetic properties of $L1_0$ FeNi. In particular, we investigate how deviations from perfect chemical order affect the energy difference between the paramagnetic and ferromagnetic states as well as the important magneto-crystalline anisotropy energy. Our calculations demonstrate a strong effect of the magnetic order on the chemical order-disorder transition temperature, and conversely, a strong enhancement of the magnetic transition temperature by the chemical order. Most interestingly, our results indicate that the magnetic anisotropy does not decrease significantly as long as the deviations from perfect order are not too large. Moreover, we find that in certain cases a slight disorder can result in a higher anisotropy than for the fully ordered structure. We further analyze the correlation between the magneto-crystalline anisotropy and the orbital magnetic moment anisotropy, which allows to study the effect of the local chemical environment on both quantities, potentially enabling further optimization of the magneto-crystalline anisotropy with respect to chemical order and stoichiometric composition.
