Correlation strength and orbital differentiation across the phase diagram of plutonium metal

Abstract

We compare the trends on the strength of electronic correlations across the different phases of elemental Pu focusing on its site and orbital dependence, using a combination of density functional theory (DFT) and dynamical mean field theory (DMFT) calculations within the vertex corrected one crossing approximation. We find that Pu-5$f$ states are more correlated in $\delta$-Pu, followed by some crystallographic sites in $\alpha$ and $\beta$ phases. In addition, we observe that Pu-5$f_{5/2}$ and Pu-5$f_{7/2}$ orbital differentiation is a general feature of this material, as is site differentiation in the low symmetry phases. The Pu-5$f_{5/2}$ states show Fermi liquid like behavior whereas the Pu-5$f_{7/2}$ states remaining incoherent down to very low temperatures. We correlate the correlation strength in the different phases to their structure and the Pu-5$f$ occupancy of their crystallographic sites.

References in corpus (27)

• Kinetic frustration and the nature of the magnetic and paramagnetic states in iron pnictides and iron chalcogenides
• Dynamical Mean-Field Theory within the Full-Potential Methods: Electronic structure of Ce-115 materials
• Nature of the 5f states in actinide metals
• Coherence-incoherence crossover in the normal state of iron-oxypnictides and importance of the Hund's rule coupling
• Janus-faced influence of the Hund's rule coupling in strongly correlated materials
• Orbital-selective Mott transitions in the degenerate Hubbard model
• What is the valence of a correlated solid? The double life of delta-plutonium
• Hund's coupling key role in multi-orbital correlations
• Absence of magnetic moments in plutonium
• Ground State Theory of delta-Pu
• The Valence-Fluctuating Ground State of Plutonium
• Experimental electronic heat capacities of $\alpha -$ and $\delta -$Plutonium; heavy-fermion physics in an element
• Orbital Selectivity in Hund's metals: The Iron Chalcogenides
• Many-Body Electronic Structure of Americium metal
• Site-Selective Electronic Correlation in alpha-Plutonium Metal
• Spectral Properties of delta-Plutonium: Sensitivity to 5f Occupancy
• Valence Fluctuations and Quasiparticle Multiplets in Pu Chalcogenides and Pnictides
• Orbital differentiation in Hund metals
• Electronic Structure and Correlation Effects in PuCoIn5 as compared to PuCoGa5
• Unified character of correlation effects in unconventional Pu-based superconductors and δ-Pu
• Nature of the 5$f$ electronic structure of plutonium
• X-ray absorption branching ratio in actinides: LDA+DMFT approach
• Racah materials: role of atomic multiplets in intermediate valence systems
• Effective Coulomb interaction in actinides from linear response approach
• Electronic Correlation Induced Expansion of Compensated Electron and Hole Fermi Pockets in delta-Plutonium
• Site and orbital selective correlations in $\beta$-Pu
• Orbital-dependent correlations in PuCoGa${}_5$

Cited by in corpus (3)

• Quasiparticle multiplets and 5f electronic correlation in prototypical plutonium borides
• Collapse of quasiparticle multiplets and $5f$ itinerant-localized crossovers in cubic phase Pu${}_3$Ga
• Unraveling exotic 5$f$ states and paramagnetic phase of PuSn${}_3$