1 research outputs found
Impact of lattice dynamics on the phase stability of metamagnetic FeRh: Bulk and thin films
We present phonon dispersions, element-resolved vibrational density of states
(VDOS) and corresponding thermodynamic properties obtained by a combination of
density functional theory (DFT) and nuclear resonant inelastic X-ray scattering
(NRIXS) across the metamagnetic transition of B2 FeRh in the bulk material and
thin epitaxial films. We see distinct differences in the VDOS of the
antiferromagnetic (AF) and ferromagnetic (FM) phase which provide a microscopic
proof of strong spin-phonon coupling in FeRh. The FM VDOS exhibits a particular
sensitivity to the slight tetragonal distortions present in epitaxial films,
which is not encountered in the AF phase. This results in a notable change in
lattice entropy, which is important for the comparison between thin film and
bulk results. Our calculations confirm the recently reported lattice
instability in the AF phase. The imaginary frequencies at the -point depend
critically on the Fe magnetic moment and atomic volume. Analyzing these non
vibrational modes leads to the discovery of a stable monoclinic ground state
structure which is robustly predicted from DFT but not verified in our thin
film experiments. Specific heat, entropy and free energy calculated within the
quasiharmonic approximation suggest that the new phase is possibly suppressed
because of its relatively smaller lattice entropy. In the bulk phase, lattice
degrees of freedom contribute with the same sign and in similar magnitude to
the isostructural AF-FM phase transition as the electronic and magnetic
subsystems and therefore needs to be included in thermodynamic modeling.Comment: 15 pages, 12 figure