Lattice dynamics of palladium in the presence of electronic correlations

Abstract

We compute the phonon dispersion, density of states, and the Grüneisen parameters of bulk palladium in the combined density functional theory (DFT) and dynamical mean-field theory (DMFT). We find good agreement with experimental results for ground state properties (equilibrium lattice parameter and bulk modulus) and the experimentally measured phonon spectra. We demonstrate that at temperatures $T\lesssim 20K$ the phonon frequency in the vicinity of the Kohn anomaly, ${\omega }_{T1}({\mathbf{q}}_K)$, strongly decreases. This is in contrast to DFT where this frequency remains essentially constant in the whole temperature range. Apparently correlation effects reduce the restoring force of the ionic displacements at low temperatures, leading to a mode softening.

arXiv commentminor revisions

References in corpus (20)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Half-metallic ferromagnets: From band structure to many-body effects
• Quasiparticle Self-Consistent GW Theory
• Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach
• Electron-phonon interactions and related physical properties of metals from linear-response theory
• Quasiparticle self-consistent $GW$ method; a basis for the independent-particle approximation
• Correlated metals and the LDA+U method
• Theory of quasiparticle spectra for Fe, Co, and Ni: bulk and surface
• Charge self-consistent dynamical mean-field theory based on the full-potential linear muffin-tin orbital method: methodology and applications
• Calculated phonon spectra of paramagnetic iron at the alpha-gamma phase transition
• Linear Response Calculations of Lattice Dynamics in Strongly Correlated Systems
• Correlation effects in total energy of transition metals and related properties
• Forces for Structural Optimizations in Correlated Materials within DFT+Embedded DMFT Functional Approach
• Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3
• First-principles Calculation of Atomic Forces and Structural Distortions in Strongly Correlated Materials
• Hubbard-like Hamiltonians for interacting electrons in s, p and d orbitals
• Ab-initio investigation of phonon dispersion and anomalies in palladium
• LDA+DMFT approach to ordering phenomena and the structural stability of correlated materials
• The electronic structure of palladium in the presence of many-body effects
• Local Self-Energies for V and Pd Emergent from a Non-Local LDA+FLEX Implementation

Cited by in corpus (3)

• Efficient lattice dynamics calculations for correlated materials with DFT+DMFT
• $L$-hole Pockets of the Palladium Fermi Surface Revealed by Positron Annihilation Spectroscopy
• Downfolding the Su-Schrieffer-Heeger model