$\alpha -\gamma$ transition in cerium: magnetic form factor and dynamic magnetic susceptibility in dynamical mean-field theory

Abstract

The nature of the elemental cerium phases, undergoing an isostructural volume collapse transition, cannot be understood using conventional solid state concepts. Using the combination of density functional theory and dynamical mean-field theory, we study the magnetic properties of both the $\alpha$ and the $\gamma$ phases. We compute the magnetic form factor, and show that it is very close to free ion behavior in both the local moment $\gamma$ phase as well as the more itinerant $\alpha$ phase, in agreement with neutron scattering experiments. In sharp contrast, the dynamic local magnetic susceptibility of the two phases is strikingly different. In the $\gamma$ phase, the sharp low energy peak due to local moment formation and consequently low Kondo temperature dominates the spectra. In the $\alpha$ phase two broad peaks can be identified, the first is due to Kondo screening, and the second is due to Hund's coupling. This shows that hybridization plays a central role in the $\alpha -\gamma$ transition in cerium, and that from the point of view of magnetic properties, the $4f$ electrons are strongly correlated in both phases.

5 pages, 3 figures

References in corpus (2)

• Quantum Monte Carlo Impurity Solver for Cluster DMFT and Electronic Structure Calculations in Adjustable Base
• Thermodynamic and spectral properties of compressed Ce calculated by the merger of the local density approximation and dynamical mean field theory

Cited by in corpus (22)

• Metal-insulator Transition in VO2: a DFT+DMFT perspective
• The Valence-Fluctuating Ground State of Plutonium
• Thermoelectricity in correlated narrow-gap semiconductors
• Magnetic Collapse and the Behavior of Transition Metal Oxides at High Pressure
• Metal-insulator transition and local-moment collapse in FeO under pressure
• Electronic structure of cerium: A comprehensive first-principles study
• Band Excitations in CePd${}_3$: A Comparison of Neutron Scattering and ab initio Theory
• Towards a first-principles determination of effective Coulomb interactions in correlated electron materials: Role of intershell interactions
• 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
• Pressure Suppression of Electron Correlation in the Collapsed Tetragonal Phase of $CaF{e}_{2}A{s}_2$ : A DFT-DMFT Investigation
• Thermodynamics of the $\alpha$-$\gamma$ transition in cerium studied by an LDA + Gutzwiller method
• Nonmagnetic and ferromagnetic fcc cerium studied with one-electron methods
• Topological Phase Transition in an Archetypal f-electron Correlated System: Ce
• Superconductivity of cerium under pressures up to 54GPa
• Coexistence of different magnetic moments in CeRuSn probed by polarized neutrons
• Electronic correlations of element cerium under high pressure
• Pressure-induced concomitant topological and metal-insulator quantum phase transitions in Ce${}_3$Pd${}_3$Bi${}_4$
• Pressure-Induced Structural Phase Transition in CeNi: X-ray and Neutron Scattering Studies and First-Principles Calculations
• Protracted Kondo coherence with dilute carrier density in Cerium based nickel pnictides
• Correlation-driven phonon renormalisation and the equation of state of $\gamma$-cerium
• Periodic Anderson model with Holstein phonons for the description of the Cerium volume collapse