相关论文: Itinerant-localized crossover and orbital dependen…
The localized-itinerant nature of Ce-4$f$ valence electrons in heavy fermion compound CeIn$_{3}$ under pressure is studied thoroughly by means of the combination of density functional theory and single-site dynamical mean-field theory. The…
In order to unveil the 4f electronic structures in cerium monopnictides (CeX, where X = N, P, As, Sb, and Bi), we employed a state-of-the-art first-principles many-body approach, namely the density functional theory in combination with the…
Cerium, in which the 4$f$ valence electrons live at the brink between localized and itinerant characters, exhibits varying crystal structures and therefore anomalous physical properties with respect to temperature and pressure.…
The electronic structures of element cerium under high pressure remain unclear all the time. We tried to calculate the electronic structures of $\alpha'$, $\alpha"$, and $\epsilon$-Ce which only exist in the presence of pressure, by using…
Spectra of x-ray absorption and magnetic circular dichroism were measured at M4,5(3d) and L2,3(2p) edges of Ce in multilayers [Ce(1-x)Six/Fe]xn, with x between 0.1 and 0.65. The study uncovers the highly correlated nature of this layered…
To unravel the interplay between the strong electronic correlation and itinerant-localized dual nature in atypical f electron systems, we employed the density functional theory in combination with the single-site dynamical mean-field theory…
The electronic structure of cerium oxide is investigated here using a combination of ab initio one-electron theory and many-body physics, with emphasis on the nature of the 4f electron shell of cerium ions. We propose to use the…
The three-dimensional electronic structure and the nature of Ce 4f electrons of the Kondo insulator CeRu4Sn6 are investigated by angle-resolved photoemission spectroscopy, utilizing tunable photon energies. Our results reveal (i) the…
Cerium (Ce)-based heavy-fermion materials have a characteristic double-peak structure (mid-IR peak) in the optical conductivity [$\sigma(\omega)$] spectra originating from the strong conduction ($c$)--$f$ electron hybridization. To clarify…
The localized-to-itinerant transition of f electrons lies at the heart of heavy-fermion physics, but has only been directly observed in single-layer Ce-based materials. Here, we report a comprehensive study on the electronic structure and…
Using the state-of-art dynamical mean-field theory combined with density functional theory method, we have performed systematic study on the temperature and pressure dependent electronic structure of ferromagnetic quantum critical material…
CeRh6Ge4 is a cerium-based ferromagnetic material exhibiting a quantum critical behavior under pressure. We derive effective exchange interactions, using the framework of density functional theory combined with dynamical mean-field theory.…
The electronic properties of Cerium (Ce) and ytterbium (Yb) intermetallic compounds may display a more local or more itinerant character depending on the interplay of the exchange interactions among the $4f$ electrons and the Kondo coupling…
We address the fundamental question of crossover from localized to itinerant state of a paradigmatic heavy fermionmaterial CeIrIn5. The temperature evolution of the one electron spectra and the optical conductivity is predicted from first…
In heavy-fermion compounds, f electrons show both itinerant and localized behaviour depending on the external conditions, and the hybridization between localized f electrons and itinerant conduction bands gives rise to their exotic…
The electronic structure of the heavy fermion compound CeB6 is probed by resonant inelastic soft X-ray scattering using photon energies across the Ce 3d and 4d absorption edges. The hybridization between the localized 4f orbitals and the…
Superconductivity develops from an attractive interaction between itinerant electrons that creates electron pairs which condense into a macroscopic quantum state--the superconducting state. On the other hand, magnetic order in a metal…
Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common…
SrRu2O6 has unique magnetic properties. It is characterized by a very high N\'eel temperature, despite its quasi-two-dimensional structure, and has a magnetic moment more than twice reduced compared to the formal ionic count. First…
Rare-earth doped form, ceria (CeO2) is of interest as a potential candidate for solid oxide fuel cells (SOFCs) because of its relatively high oxygen ion conductivity at temperatures below 600 {\deg}C. At the present time, computational…