Related papers: Electronic structure of cerium: A comprehensive fi…
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…
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…
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…
The electronic structure of Samarium (Sm) was calculated using the density functional theory combined with the single-site dynamical mean-field theory. In this work, we investigated the electronic properties of {\alpha}, \b{eta} 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…
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…
The electronic structures of cerium-based ternary 122 compounds Ce$M_{2}$Si$_{2}$, where $M =$ Ru, Rh, Pd, and Ag, are investigated systematically by using the density functional theory in combination with the single-site dynamical…
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…
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 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…
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…
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…
Cerium is a fascinating element exhibiting, with its different phases, long-range magnetic order and superconductivity in bulk form. The coupling of the 4f electron to sd conduction electrons and to the lattice is responsible for unique…
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…
Alkali metals display unexpected properties at high pressure, including emergence of low symmetry crystal structures, that appear to occur due to enhanced electronic correlations among the otherwise nearly-free conduction electrons. We…
The temperature-dependent electronic structures of heavy fermion compound CeB$_{6}$ are investigated thoroughly by means of the combination of density functional theory and single-site dynamical mean-field theory. The band structure,…
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…
As a possible mechanism of the $\gamma-\alpha$ phase transition in pristine cerium a change of the electronic density from a disordered state with symmetry Fm-3m to an ordered state Pa-3 has been proposed. Here we include on-site and inter-…
Using the satellite structure of the $L_{\gamma1}$ line in non-resonant x-ray emission spectra, we probe the high-pressure evolution of the bare 4f signature of the early light lanthanides at ambient temperature. For Ce and Pr the satellite…
We investigate the electronic structure of americium (Am) across its four experimentally confirmed high-pressure phases Am-I (P63/mmc), Am-II (Fm-3m), Am-III (Fddd), and Am-IV (Pnma) up to 100 GPa, using density functional theory combined…