Impact of Electronic Correlations on High-Pressure Iron: Insights from Time-Dependent Density Functional Theory

Abstract

We present a comprehensive investigation of the electrical and thermal conductivity of iron under high pressures at ambient temperature, employing the real-time formulation of time-dependent density functional theory (RT-TDDFT). Specifically, we examine the influence of a Hubbard correction (+\textit{U}) to account for strong electron correlations. Our calculations based on RT-TDDFT demonstrate that the evaluated electrical conductivity for both high-pressure body-centered cubic (BCC) and hexagonal close-packed (HCP) iron phases agrees well with experimental data. Furthermore, we explore the anisotropy in the thermal conductivity of HCP iron under high pressure, and our findings are consistent with experimental observations. Interestingly, we find that the incorporation of the +\textit{U} correction significantly impacts the ground state and linear response properties of iron at pressures below 50 GPa, with its influence diminishing as pressure increases. This study offers valuable insights into the influence of electronic correlations on the electronic transport properties of iron under extreme conditions.

References in corpus (30)

• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Implementation strategies in phonopy and phono3py
• Thermal and electrical conductivity of iron at Earth's core conditions
• Current-dependent exchange-correlation potential for dynamical linear response theory
• Correlated metals and the LDA+U method
• Time-dependent density functional theory beyond the adiabatic local density approximation
• Dynamics of the magnetic and structural a -> e phase transition in Iron
• Local magnetic moments in iron and nickel at ambient and Earth's core conditions
• X-Ray Thomson scattering without the Chihara decomposition
• About the strength of correlation effects in the electronic structure of iron
• First-principles thermal equation of state and thermoelasticity of hcp Fe at high pressures
• Electronic Density Response of Warm Dense Matter
• Thermal conductivity and electrical resistivity of solid iron at Earth's core conditions from first-principles
• Reconciliation of experiments and theory on transport properties of iron and the geodynamo
• Applications of DFT+DMFT in Materials Science
• Importance of correlation effects in hcp iron revealed by a pressure-induced electronic topological transition
• Magnon and Phonon Dispersion, Lifetime and Thermal Conductivity of Iron from Spin-Lattice Dynamics Simulations
• Impact of electronic correlations on the equation of state and transport in $\epsilon$-Fe
• Self-energies in itinerant magnets: A focus on Fe and Ni
• First-principles modeling of plasmons in aluminum under ambient and extreme conditions
• Fermi-liquid behavior and thermal conductivity of ε-iron at Earth's core conditions
• Non-collinear magnetism in iron at high pressures
• Thermodynamic properties of ε-Fe with thermal electronic excitation effects on vibrational spectra
• Electrical Conductivity of Iron in Earth's Core from Microscopic Ohm's Law
• An \textit{ab initio} study of shock-compressed copper
• Electronic correlations in Fe at Earth's inner core conditions: effect of doping with Ni
• Electronic correlations in dense iron: from moderate pressure to Earth's core conditions
• Predictions of bound-bound transition signatures in x-ray Thomson scattering
• The Giant Spin Hall Effect at Optical Frequencies

Cited by in corpus (3)

• First principles simulations of dense hydrogen
• Electrical Conductivity of Warm Dense Hydrogen from Ohm's Law and Time-Dependent Density Functional Theory
• Machine Learning-Driven Structure Prediction for Iron Hydrides