[GS_C_MS] DFT+DMFT study of lattice dynamics in infinite layer nickelates
ABSTRACT
Infinite layer nickelates have emerged as unconventional superconductors with possible resemblance to cuprates [1-3]. The low-energy physics of nickelates, which may also provide insights for the cuprates, has been under intense scrutiny. A recent first-principles embedded dynamical mean field theory (eDMFT) study [4] revealed that infinite layer nickelates host a Fermi liquid phase at low temperature and a Curie-Weiss regime at high temperature, which are distinguished by their local magnetic susceptibility associated with screening of Ni-d moments, highlighting the importance of magnetic fluctuations. Here, using first-principles eDMFT, we investigate the lattice dynamics of infinite layer nickelates. We calculate the temperature evolution of the phonon spectrum in order to look for correspondences between the phonon spectra and the electronic phases given in previous reports [4]. Our results highlight the role of magnetic fluctuations in lattice dynamics, providing insights to the recently observed charge density wave [2-3] and thus to the origin of unconventional superconductivity in nickelates.
[1] D. Li et al., Superconductivity in an infinite-layer nickelate, Nature 572, 624 (2019)
[2] C. C. Tam et al., Charge density waves in infinite-layer NdNiO2 nickelates, Nature Materials 21, 1116 (2022)
[3] M. Rossi et al., A broken translational symmetry state in an infinite-layer nickelate, Nature Physics 18, 869 (2022)
[4] G. L. Pascut et al., Correlation-temperature phase diagram of prototypical infinite layer rare earth nickelates, Commun. Phys. 6, 45 (2023)