Related papers: Mixed valency and site-preference chemistry for Ce…
We have applied the bond valence method to cerium oxides to determine the oxidation states of the Ce ion at the various site symmetries of the crystals. The crystals studied include cerium dioxide and the two sesquioxides along with some…
Mixed valency in intermetallics with lanthanide cations is well established as a pathway to unusual charge transport, complex magnetism, and superconductivity. In this work, we report a comprehensive study of the structural, magnetic,…
Cerium oxide (ceria, CeO2) is one of the most promising mixed ionic and electronic conducting materials. Previous atomistic analysis has covered widely the effects of substitution on oxygen vacancy migration. However, an in-depth analysis…
Emerging technologies are demanding innovative properties of glasses. In this work, Cerium Oxide is used as a dopant in Zinc-Tellurite samples and its effects on the properties of the glass are investigated. Thermal analysis and x-ray…
This comment clarifies the mixed definition of the cerium valence in the article entitled: Quantitative study of the $f$ occupation in CeMIn5 and other cerium compounds with hard X-rays, published in Journal of Electron Spectroscopy and…
The discovery of novel quantum materials within ternary phase spaces containing antagonistic pair such as Fe with Bi, Pb, In, and Ag, presents significant challenges yet holds great potential. In this work, we investigate the stabilization…
The formalism of electronic density-functional-theory, with Hubbard-U corrections (DFT+U), is employed in a computational study of the energetics of U_{1-x} Ce_x O_2 mixtures. The computational approach makes use of a procedure which…
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…
Many cerium-based heavy fermion (HF) compounds have pressure-temperature phase diagrams in which a superconducting region extends far from a magnetic quantum critical point. In at least two compounds, CeCu2Si2 and CeCu2Ge2, an enhancement…
Ceria (CeO$_2$) is a material of significant technological importance. A detailed understanding of the material's defect physics and chemistry is key to understanding and optimizing its properties. Here, we report a hybrid…
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 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…
In mixed-valence or heavy-fermion systems, the hybridization between local $f$ orbitals and conduction band states can cause the suppression of long-range magnetic order, which competes with strong spin fluctuations. Ce- and Yb-based…
We study the dopant-induced inhomogeneity effect on the electronic properties of heavy fermionCeCoIn5using a combined approach of density functional theory (DFT) and dynamical mean-field theory (DMFT). The inhomogeneity of the hybridization…
Fluorite CeO$_2$ doped with group IV elements is studied within the DFT and DFT+U framework. Concentration dependent formation energies are calculated for Ce$_{1-x}$Z$_x$O$_2$ (Z= C, Si, Ge, Sn, Pb, Ti, Zr, Hf) with $0\leq x \leq 0.25$ and…
The modification of the properties of CeO$_2$ through aliovalent doping are investigated within the \emph{ab-initio} density functional theory framework. Lattice parameters, dopant atomic radii, bulk moduli and thermal expansion…
In heavy-fermion compounds, the crossover from the localized to itinerant heavy-fermion state is observed with lowering temperature, frequently accompanied by magnetism. Ordering vectors of magnetism often vary with applying pressure or…
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…
Plutonium displays phase transitions with enormous volume differences among its phases and both its Pauli like magnetic susceptibility and resistivity are an order of magnitude larger than those of simple metals. Curium is also highly…
Ubiquity of unconventional phenomena observed in a series of heavy fermion metals is discussed on the basis of an idea of critical valence fluctuations. After surveying experimental aspects of these unconventional behaviors in prototypical…