Metallic magnetism at finite temperatures studied by relativistic disordered moment description: Theory and applications
Metallic magnetism at finite temperatures studied by relativistic disordered moment description: Theory and applications
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DOI：
10.1103/physrevb.89.224401
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发表时间：
2014-06-02
影响因子：
3.7
通讯作者：
Staunton, J. B.
中科院分区：
文献类型：
--
作者：
Deak, A.;Simon, E.;Staunton, J. B.
从第一性原理出发，发展了一个描述巡游金属有限温度磁性的自洽相对论性无序局域矩（RDLM）方案。我们的实施在Korringa-Kohn-Rostoker多重散射理论和相干势近似的条款，使我们能够与电子结构的自旋的取向分布，从而自洽的处理的分布是可能的。我们提出了体心立方铁，L1（0）-FePt，和FeRh有序CsCl结构的应用。Fe的计算显示出显着的变化的本地的时刻与温度，而根据平均场处理的自旋起伏的居里温度被高估。FePt合金的磁各向异性强烈依赖于名义上的Fe和Pt层之间的相互混合，它显示出幂律的行为作为一个功能的磁化范围广泛的化学无序。在FeRh的情况下，我们构建了一个晶格常数与温度的相图，并确定的相变线的自洽RDLM自由能曲线的基础上的变磁转变。
We develop a self-consistent relativistic disordered local moment (RDLM) scheme aimed at describing finitetemperature magnetism of itinerant metals from first principles. Our implementation in terms of the KorringaKohn-Rostoker multiple-scattering theory and the coherent potential approximation allows us to relate the orientational distribution of the spins to the electronic structure, thus a self-consistent treatment of the distribution is possible. We present applications for bulk bcc Fe, L1(0)-FePt, and FeRh ordered in the CsCl structure. The calculations for Fe show significant variation of the local moments with temperature, whereas according to the mean-field treatment of the spin fluctuations the Curie temperature is overestimated. The magnetic anisotropy of FePt alloys is found to depend strongly on intermixing between nominally Fe and Pt layers, and it shows a power-law behavior as a function of magnetization for a broad range of chemical disorder. In the case of FeRh we construct a lattice constant vs temperature phase diagram and determine the phase line of metamagnetic transitions based on self-consistent RDLM free-energy curves.