Magnetoelastic coupling in iron

Abstract

Exchange interactions in α- and γ-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 with 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.

Submitted to Phys. Rev. B

References in corpus (2)

• Magnetism and local distortions near carbon impurity in $\gamma$-iron
• Correlated Electrons Step-by-Step: Itinerant-to-Localized Transition of Fe Impurities in Free-Electron Metal Hosts

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