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首页> 外文期刊>Physical review >First-principles calculation of the Gilbert damping parameter via the linear response formalism with application to magnetic transition metals and alloys
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First-principles calculation of the Gilbert damping parameter via the linear response formalism with application to magnetic transition metals and alloys

机译：通过线性响应形式主义的吉尔伯特阻尼参数的第一性原理计算及其在磁性过渡金属和合金中的应用

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摘要

A method for the calculations of the Gilbert damping parameter α is presented, which, based on the linear response formalism, has been implemented within the fully relativistic Korringa-Kohn-Rostoker band structure method in combination with the coherent potential approximation alloy theory. To account for thermal displacements of atoms as a scattering mechanism, an alloy-analogy model is introduced. This allows the determination of α for various types of materials, such as elemental magnetic systems and ordered magnetic compounds at finite temperature, as well as for disordered magnetic alloys at T = 0 K and above. The effects of spin-orbit coupling, chemical- and temperature-induced structural disorder, are analyzed. Calculations have been performed for the 3d transition metals bcc Fe, hcp Co, and fcc Ni; their binary alloys bcc Fe_(1-x)Co_x, fcc Ni_(1-x)Fe_x, fcc Ni_(1-x)Co_x and bcc Fe_(1-x)W_x; and for 5d impurities in transition-metal alloys. All results are in satisfying agreement with experiment.
机译：提出了一种吉尔伯特阻尼参数α的计算方法，该方法基于线性响应形式，结合相干势能近似合金理论，在完全相对论性的Korringa-Kohn-Rostoker能带结构方法中实现。为了将原子的热位移解释为散射机制，引入了一种合金相似模型。这样就可以确定各种类型材料的α，例如在有限温度下的元素磁性系统和有序磁性化合物，以及T = 0 K及以上的无序磁性合金。分析了自旋轨道耦合，化学和温度诱导的结构紊乱的影响。已经对3d过渡金属bcc Fe，hcp Co和fcc Ni进行了计算；它们的二元合金bcc Fe_（1-x）Co_x，fcc Ni_（1-x）Fe_x，fcc Ni_（1-x）Co_x和bcc Fe_（1-x）W_x;以及过渡金属合金中的5d杂质。所有结果均与实验满意。

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