The phonon softening due to melting of the ferromagnetic order in elemental iron

Qiang Han, Turan Birol, Kristjan Haule

Published 2017-05-19Version 1

We study a fundamental question of the lattice dynamics of a metallic ferromagnet in the regime where the static long range magnetic order is replaced by the fluctuating local moments embedded in a metallic host. We use the \textit{ab initio} Density Functional Theory(DFT)+embedded Dynamical Mean-Field Theory(eDMFT) functional approach, to address the dynamic stability of iron polymorphs and the phonon softening with increased temperature. We show that the non-harmonic and inhomogeneous phonon softening measured in iron is a result of the melting of the long range ferromagnetic order, and is unrelated to the first order structural transition from the BCC to the FCC phase, as is usually assumed. We predict that the BCC structure is dynamically stable at all temperatures at normal pressure, and is only thermodynamically unstable between the BCC-$\alpha$ and the BCC-$\delta$ phase of iron.