Related papers: Electronic structure of cerium: A comprehensive fi…
We have measured Ce 4f spectral weights of extremely $\alpha$-like Ce-transition metal intermetallic compounds CeRh$_x$ (x=2,3) and CeNi$_x$ (x=2,5) by using the {\it bulk-sensitive} resonant photoemission technique at the Ce…
It is a long-standing important issue in heavy fermion physics whether $f$-electrons are itinerant or localized when the magnetic order occurs. Here we report the {\it in situ} scanning tunneling microscopy observation of the electronic…
Structural and electronic properties of the alpha- and gamma-phases of cerium sesquisulfide, Ce2S3, are examined by first-principles calculations using the GGA+U extension of density functional theory. The strongly correlated f-electrons of…
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…
Valence transition could induce structural, insulator-metal, nonmagnetic-magnetic and superconducting transitions in rare-earth metals and compounds, while the underlying physics remains unclear due to the complex interaction of localized…
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.…
We report on the spin densities in CeRuSn determined at elevated and at low temperatures using polarized neutron diffraction. At 285 K, where the CeRuSn crystal structure, commensurate with the CeCoAl type, contains two different…
We investigate the ground-state properties of a collection of \textit{N} non-interacting electrons in a macroscopic volume $\Omega$ also containing a crystalline array of \textit{N} spheres of radius $r_c$ each taken as largely impenetrable…
We apply the self-interaction corrected local spin density %(SIC-LSD) approximation to study the electronic structure and magnetic properties of the spinel ferrites MnFe$_{2}$O$_{4}$, Fe$_{3}$O$_{4}$, CoFe$_{2}$O$_{4}$, and…
In our understanding of solids, the formation of highly spatially coherent electronic states, fundamental to command the quantum behavior of materials, relies on the existence of discrete translational symmetry of the crystalline lattice.…
The electronic structure of some europium chalcogenides and pnictides is calculated using the {\it ab-initio} self-interaction corrected local-spin-density approximation (SIC-LSD). This approach allows both a localised description of the…
We study an electronic structure of CeRhSb$_{1-x}$Sn$_x$ system, which displays quantum critical transition from a Kondo insulator to a non-Fermi liquid at $x=0.13$. We provide ultraviolet photoelectron spectra of valence band obtained at…
We have performed Ce $L_3$-edge x-ray absorption spectroscopy (XAS) and Ce $4d$-$4f$ resonant photoemission spectroscopy (PES) on single crystals of CeO$_{1-x}$F$_x$BiS$_2$ for $x=0.0$ and 0.5 in order to investigate the Ce $4f$ electronic…
We demonstrate that a theoretical framework fully incorporating intra-atomic correlations and multiplet structure of the localized 4f states is required in order to capture the essential physics of rare-earth semiconductors and semimetals.…
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…
Heavy fermion materials gain high electronic masses and expand Fermi surfaces when the high-temperature localized f electrons become itinerant and hybridize with the conduction band at low temperatures. However, despite the common…
Materials in which electrons occupy interstitial sites as anions are called electrides and exhibit unusual dimensionality-dependent electronic behavior. These properties make electrides attractive for catalysis, transparent conductors, and…
Valence transitions in strongly correlated electron systems are caused by orbital hybridization and Coulomb interactions between localized and delocalized electrons. The transition can be triggered by changes in the electronic structure and…
We present results of all-electron electronic structure calculations for the recently discovered d electron heavy fermion compound LiV_2O_4. The augmented spherical wave calculations are based on density functional theory within the local…
The structural and electronic properties of Rutherfordium, the newest group IV B element, have been evaluated by first principles density functional theory in scalar relativistic formalism with and without spin-orbit coupling and compared…