Related papers: Electronic correlations of element cerium under hi…
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…
Plutonium (Pu), in which the 5$f$ valence electrons always wander the boundary between localized and itinerant states, exhibits quite complex crystal structures and unprecedentedly anomalous properties with respect to temperature and…
The cerium alpha-gamma phase transition is characterized by means of a many-body Jastrow-correlated wave function, which minimizes the variational energy of the first-principles scalar-relativistic Hamiltonian, and includes correlation…
Recent high-pressure x-ray diffraction studies of alkali metals revealed unusual complex structures that follow the body-centered and face-centered cubic structures on compression. The structural sequence of potassium under compression to 1…
Cerium is a fascinating element due to its diverse physical properties, which include forming various crystal structures ($\gamma$, $\alpha$, $\alpha^{'}$, $\alpha^{''}$ and $\epsilon$), mixed valence behavior and superconductivity, making…
We report on the most complete investigation to date of the 4f-electron properties at the gamma-alpha transition in elemental Ce by resonant inelastic x-ray scattering (RIXS). The Ce 2p3d-RIXS spectra were measured directly in the bulk…
Electrides are materials in which some of the electrons are localized at the interstitial sites rather than around the atoms or along atomic bonds. Most elemental electrides are either alkali metals or alkaline-earth metals because of their…
The layered iron superconductors are discussed using electronic structure calculations. The four families of compounds discovered so far, including Fe(Se,Te) have closely related electronic structures. The Fermi surface consists of…
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…
We systematically investigate the electronic structures of americium (Am), curium (Cm), berkelium (Bk), and californium (Cf) in both the ambient-pressure double hexagonal close-packed (dhcp) and high-pressure face-centered cubic (fcc)…
Using a small amount of radioactive 111Cd atoms implanted in cerium lattice to probe the hyperfine electric quadrupole interaction, we have detected a quadrupole electron charge density component in alpha-Ce, which is absent in gamma-Ce.…
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…
A combination of the density functional theory and the single-site dynamical mean-field theory is employed to study the pressure dependence of electronic structure for cubic phase californium. We predict that its 5$f$ electrons could…
Lithium, a prototypical simple metal under ambient conditions, has a surprisingly rich phase diagram under pressure, taking up several structures with reduced symmetry, low coordination numbers, and even semiconducting character with…
Atoms under pressure undergo a series of processes and modification of its electronic structure. Examples are the spontaneous ionization, stabilization of excited-state configurations that result in a level-crossing with the ground state of…
We study the nature of the electronic states in the intermediate band formed by interstitial titanium in silicon. Our single-site description combines effects of electronic correlations, captured by dynamical mean-field theory, and…
To understand the pressure-induced changes in the electronic structure and the electron-phonon interaction in yttrium, we have studied hexagonal close-packed (hcp) yttrium, stable at ambient pressure and double hexagonal close-packed (dhcp)…
Results are reported for the $f$-electron intermetallic CeAuAl$_4$Ge$_2$, where the atomic arrangement of the cerium ions creates the conditions for geometric frustration. Despite this, magnetic susceptibility measurements reveal that the…
A key issue in heavy fermion research is how subtle changes in the hybridization between the 4$f$ (5$f$) and conduction electrons can result in fundamentally different ground states. CeRhIn$_5$ stands out as a particularly notable example:…
Electronic correlations associated with incipient magnetism have long been recognized as an important factor in stabilizing the largest atomic volume $\delta$ phase of plutonium, yet their strength compared to those in the rare earths and…