Electronic correlations determine the phase stability of iron up to the melting temperature

Abstract

We present theoretical results on the high-temperature phase stability and phonon spectra of paramagnetic bcc iron which explicitly take into account many-body effects. Several peculiarities, including a pronounced softening of the [110] transverse (T${}_1$) mode and a dynamical instability of the bcc lattice in harmonic approximation are identified. We relate these features to the $\alpha$-to-$\gamma$ and $\gamma$-to-$\delta$ phase transformations in iron. The high-temperature bcc phase is found to be highly anharmonic and appears to be stabilized by the lattice entropy.

arXiv comment8 pages, 3 figures

References in corpus (14)

• 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
• Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach
• First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory
• Entropy driven stabilization of energetically unstable crystal structures explained from first principles theory
• Electronic correlations at the alpha-gamma structural phase transition in paramagnetic iron
• Calculated phonon spectra of paramagnetic iron at the alpha-gamma phase transition
• Orbital selective local moment formation in iron: first principle route to an effective model
• Lattice dynamics and thermodynamics of bcc iron at pressure: first-principles linear response study
• Computation of correlation-induced atomic displacements and structural transformations in paramagnetic KCuF3 and LaMnO3
• Importance of correlation effects in hcp iron revealed by a pressure-induced electronic topological transition
• quasiharmonic equations of state for dynamically-stabilized soft-mode materials
• 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

Cited by in corpus (30)

• Applications of DFT+DMFT in Materials Science
• Mode-decomposition based on crystallographic symmetry in the band-unfolding method
• Magnetic Collapse and the Behavior of Transition Metal Oxides at High Pressure
• Metal-insulator transition and local-moment collapse in FeO under pressure
• Dynamic Simulation of Structural Phase Transitions in Magnetic Iron
• Prediction of the Curie temperature considering the dependence of the phonon free energy on magnetic states
• Emergence of quantum critical charge and spin-state fluctuations near the pressure-induced Mott transition in MnO, FeO, CoO, and NiO
• The phonon softening due to melting of the ferromagnetic order in elemental iron
• Momentum-dependent susceptibilities and magnetic exchange in bcc iron from supercell DMFT calculations
• LDA+DMFT approach to ordering phenomena and the structural stability of correlated materials
• Longitudinal spin fluctuations in bcc and liquid Fe at high temperature and pressure calculated with a supercell approach
• Temperature-dependent phonon spectra of magnetic random solid solutions
• Large effects of subtle electronic correlations on the energetics of vacancies in alpha-Fe
• Nonlocal correlations in the vicinity of the $\alpha$-$\gamma$ phase transition in iron within a DMFT plus spin-fermion model approach
• Exchange interactions in iron and nickel: DFT+DMFT study in paramagnetic phase
• Dynamical Mean-Field Theory of Strongly Correlated Electron Systems
• Magnetic properties of Fe${}_{1-x}$Ni${}_x$ alloy from CPA+DMFT perspectives
• Phase stability of Fe from first-principles: atomistic spin dynamics coupled with ab initio molecular dynamics simulations and thermodynamic integration
• Transition from Pauli paramagnetism to Curie-Weiss behaviour in vanadium
• Electronic correlations in dense iron: from moderate pressure to Earth's core conditions
• Itinerant magnetism of chromium under pressure: a DFT+DMFT study
• Phase transitions and spin-state of iron in FeO at the conditions of Earth's deep interior
• Quasi-particle bands and structural phase transition of iron from Gutzwiller Density-Functional Theory
• Magnetic properties of half metal from the paramagnetic phase: DFT+DMFT study of exchange interactions in CrO${}_2$
• Electronic correlation effects and local magnetic moments in L1${}_0$ phase of FeNi
• MXene Fe2C as a promising candidate for the 2D XY ferromagnet
• A combined inelastic neutron scattering and \textit{ab initio} lattice dynamics study of FeSi
• Iron single crystal growth from a lithium-rich melt
• Coulomb correlations and magnetic properties of L1${}_0$ FeCo: a DFT+DMFT study
• Correlation-driven phonon renormalisation and the equation of state of $\gamma$-cerium