Magnetic Lattice Dynamics of the Oxygen-Free FeAs Pnictides: How Sensitive are Phonons to Magnetic Ordering?

TL;DR

This study investigates how magnetic ordering influences phonon dynamics in oxygen-free FeAs pnictides, revealing that magnetic interactions significantly affect phonon spectra and are essential for accurate modeling of these materials.

Contribution

The paper provides a comprehensive analysis of magnetic effects on phonons in various FeAs compounds, extending previous work and emphasizing the importance of including magnetic interactions in phonon calculations.

Findings

Magnetic ordering must be included to match experimental phonon spectra.

Magnetic interactions influence phonon behavior more than electron-phonon coupling.

Phonon spectra are similar in Ba and Sr 122 compounds but differ notably in CaFe2As2.

Abstract

To shed light on the role of magnetism on the superconducting mechanism of the oxygen-free FeAs pnictides, we investigate the effect of magnetic ordering on phonon dynamics in the low-temperature orthorhombic parent compounds, which present a spin-density wave. The study covers both the 122 (AFe2As2; A=Ca, Sr, Ba) and 1111 (AFeAsF; A=Ca, Sr) phases. We extend our recent work on the Ca (122 and 1111) and Ba (122) cases by treating computationally and experimentally the 122 and 1111 Sr compounds. The effect of magnetic ordering is investigated through detailed non-magnetic and magnetic lattice dynamical calculations. The comparison of the experimental and calculated phonon spectra shows that the magnetic interactions/ordering have to be included in order to reproduce well the measured density of states. This highlights a spin-correlated phonon behavior which is more pronounced than the apparently weak electron-phonon coupling estimated in these materials. Furthermore, there is no noticeable difference between phonon spectra of the 122 Ba and Sr, whereas there are substantial differences when comparing these to CaFe2As2 originating from different aspects of structure and bonding.