The phonon softening due to melting of the ferromagnetic order in elemental iron

Abstract

We study the fundamental question of the lattice dynamics of a metallic ferromagnet in the regime where the static long range magnetic order is replaced by the fluctuating local moments embedded in a metallic host. We use the \textit{ab initio} Density Functional Theory(DFT)+embedded Dynamical Mean-Field Theory(eDMFT) functional approach to address the dynamic stability of iron polymorphs and the phonon softening with increased temperature. We show that the non-harmonic and inhomogeneous phonon softening measured in iron is a result of the melting of the long range ferromagnetic order, and is unrelated to the first order structural transition from the BCC to the FCC phase, as is usually assumed. We predict that the BCC structure is dynamically stable at all temperatures at normal pressure, and is only thermodynamically unstable between the BCC-$\alpha$ and the BCC-$\delta$ phase of iron.

arXiv comment6 pages, 5 figures

References in corpus (42)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• A continuous-time solver for quantum impurity models
• Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
• Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach
• Quantum Monte Carlo Impurity Solver for Cluster DMFT and Electronic Structure Calculations in Adjustable Base
• Dynamical Mean-Field Theory within the Full-Potential Methods: Electronic structure of Ce-115 materials
• First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory
• Calculations of Hubbard U from first-principles
• Charge order in Magnetite. An LDA+$U$ study
• Exact double-counting in combining the Dynamical Mean Field Theory and the Density Functional Theory
• Ab-initio procedure for effective models of correlated materials with entangled band structure
• Spin dynamics and an orbital-antiphase pairing symmetry in iron-based superconductors
• Effective J=1/2 insulating state in Ruddlesden-Popper iridates: An LDA+DMFT study
• Free energy from stationary implementation of the DFT+DMFT functional
• Metal-insulator Transition in VO2: a DFT+DMFT perspective
• Experimental and theoretical evidence for pressure-induced metallization in FeO with the rock-salt type structure
• Electronic correlations at the alpha-gamma structural phase transition in paramagnetic iron
• About the strength of correlation effects in the electronic structure of iron
• Calculated phonon spectra of paramagnetic iron at the alpha-gamma phase transition
• Metal-insulator transition and topological properties of pyrochlore iridates
• Strong Pressure Dependent Electron-Phonon Coupling in FeSe
• Forces for Structural Optimizations in Correlated Materials within DFT+Embedded DMFT Functional Approach
• Orbital selective local moment formation in iron: first principle route to an effective model
• Covalency in transition metal oxides within all-electron Dynamical Mean Field Theory
• Plutonium hexaboride is a correlated topological insulator
• Temperature-dependent Fermi surface evolution in heavy fermion CeIrIn5
• Effect of magnetic state on the $\gamma -\alpha$ transition in iron: First-principle calculations of the Bain transformation path
• Fermi Surface and Electron Correlation Effects of Ferromagnetic Iron
• Electronic correlations determine the phase stability of iron up to the melting temperature
• Site-Selective Electronic Correlation in alpha-Plutonium Metal
• Magnetism of iron and nickel from rotationally invariant Hirsch-Fye quantum Monte Carlo calculations
• Role of vibrational entropy in the stabilization of the high-temperature phases of iron
• Shining light on transition metal oxides: unveiling the hidden Fermi Liquid
• Phonon softening in paramagnetic bcc Fe and relationship with pressure-induced phase transition
• Nonharmonic Phonons in $\alpha$-Iron at High Temperatures
• $\alpha -\gamma$ transition in cerium: magnetic form factor and dynamic magnetic susceptibility in dynamical mean-field theory
• $J_{eff}=1/2$ Mott Insulating State in Rh and Ir Fluorides
• Rotationally-Invariant Exchange Interaction: The Case of Paramagnetic Iron
• Pressure Suppression of Electron Correlation in the Collapsed Tetragonal Phase of $CaF{e}_{2}A{s}_2$ : A DFT-DMFT Investigation
• Kink during the formation of the Kondo resonance band in the heavy fermion system
• Nonlocal correlations in the vicinity of the $\alpha$-$\gamma$ phase transition in iron within a DMFT plus spin-fermion model approach
• Origin of doping-induced suppression and reemergence of magnetism in LaFeAsO${}_{1-x}$H${}_x$

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