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Magnetoelastic coupling in γ-iron investigated within an ab initio spin spiral approach

机译:从头算自旋螺旋方法研究γ-铁中的磁弹性耦合

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摘要

Exchange interactions in γ- and y-Fe are investigated within an ab initio spin spiral approach. We have performed total-energy calculations for different magnetic structures as a function of lattice distortions, related to various cell volumes and the Bain tetragonal deformations. The effective exchange parameters in γ-Fe are very sensitive to the lattice distortions, leading to the ferromagnetic ground state for the tetragonal deformation or increase of the volume cell. At the same time, the magnetic-structure-independent part of the total energy changes very slowly with the tetragonal deformations. The computational results demonstrate a strong mutual dependence of crystal and magnetic structures in Fe and explain the observable "anti-Invar" behavior of thermal-expansion coefficient in γ-Fe.
机译:从头开始自旋螺旋方法研究了γ-铁和γ-Fe中的交换相互作用。我们已经根据与各种晶胞体积和贝恩四方形变有关的晶格畸变对不同的磁性结构进行了总能量计算。 γ-Fe中的有效交换参数对晶格畸变非常敏感,从而导致铁磁基态发生四边形变形或增加了体积。同时,随着四方形变,总能量的与磁结构无关的部分变化非常缓慢。计算结果表明,Fe中的晶体和磁性结构具有很强的相互依赖性,并解释了γ-Fe中热膨胀系数的可观察到的“抗因瓦合金”行为。

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