Related papers: Mixed valency and site-preference chemistry for Ce…
The merger of density-functional theory in the local density approximation (LDA) and many-body dynamical mean field theory (DMFT) allows for an ab initio calculation of Ce including the inherent 4f electronic correlations. We solve the DMFT…
The electronic and magnetic structures of A2CrN3 (A = Ce, U) ternary compounds calculated based on band magnetism within DFT exhibit different behaviors of the nf elements (n = 4, 5 resp.). Charge analysis allows to formally express the two…
The electronic and structural properties of pure and defective cerium oxide are investigated using a unified LDA+U approach which allows to treat the different valence states of Ce occurring for different stoichiometries on a same ground,…
Heavy fermion compounds are complex systems but excellent materials to study quantum criticality with the switch of different ground states. Here a special attention is given on the interplay between magnetic and valence instabilities which…
The study of competing ground states is a central issue in condensed matter physic. In this article we will discuss the interplay of antiferromagnetic order and unconventional superconductivity in Ce based heavy-fermion compounds. In all…
The hybridization between the localized 4$f$ level ($f$) with conduction ($c$) states in $\gamma$-Ce upon cooling has been previously revealed in single crystalline thin films experimentally and theoretically, whereas its influence on the…
We report on the valence fluctuation of Ce in CeMo$_{2}$Si$_{2}$C as studied by means of magnetic susceptibility $\chi(T)$, specific heat $C(T)$, electrical resistivity $\rho(T)$ and x-ray absorption spectroscopy. Powder x-ray diffraction…
Samarium hexaboride is an anomaly, having many exotic and seemingly mutually incompatible properties. It was proposed to be a mixed-valent semiconductor, and later - a topological Kondo insulator, and yet has a Fermi surface despite being…
Hybridization between Ce $f$ and conduction $d$ states has been speculatively known to be one of the mechanisms responsible for magnetic instability of the ferromagnetic ground state of CeFe$_2$. Substituting Fe by small amounts of certain…
We perform an electronic structure study for cerium oxide homogeneously-doped with cobalt impurities, focusing on the role played by oxygen vacancies and structural relaxation. By means of full-potential ab-initio methods, we explore the…
The unusual electronic and magnetic properties of the systems Ce$_3$Pd$_{20}$T$_6$ (T = Ge, Si) with two non-equivalent Ce positions are discussed. The logarithmic growth of resistance for both the systems confirms the presence of the Kondo…
Dopants of transition metal ions in II-VI semiconductors exhibit native 2+ valency. Despite this, 3+ or mixed 3+/2+ valency of iron ions in ZnO was reported previously. Several contradictory mechanisms have been put forward for explanation…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
Many heavy fermion materials are known to crossover from the Kondo lattice regime to the mixed-valent regime or vice-versa as a function of pressure or doping. We study this crossover theoretically by employing the periodic Anderson model…
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.…
There is considerable interest in the pH-dependent switchable biocatalytic properties of cerium oxide nanoparticles (CeNPs) in biomedicine, where these materials exhibit beneficial antioxidant activity against reactive oxygen species at…
The intermediate valence of Ce in CeCo$_5$ challenges standard density functional theory (DFT) and static DFT+$U$ approaches, which fail to capture its magnetic properties. By combining DFT+$U$ with exact diagonalization of the Anderson…
Effect of hydrostatic pressure and magnetic field on electrical resistance of the Kondo-like perovskite manganese oxide, La$_{0.1}$Ce$_{0.4}$Sr$_{0.5}$MnO$_3$ with a ferrimagnetic ground state, have been investigated up to 2.1 GPa and 9 T.…
CeCu$_2$Si$_2$ is an exemplary correlated electron metal that features two domes of unconventional superconductivity in its temperature-pressure phase diagram. The first dome surrounds an antiferromagnetic quantum critical point, whereas…
Understanding the electronic charge distribution around oxygen vacancies in transition metal and rare earth oxides is a scientific challenge of considerable technological importance. We show how significant information about the charge…