Related papers: Hybridization functions of intermetallic Ce compou…
Specific heat studies of CeRhIn5 as functions of pressure and magnetic field have been used to explore the relationship between magnetism and unconventional superconductivity, both of which involve the 4f electron of Ce. Results of these…
The interaction between localized f and itinerant conduction electrons is crucial in the electronic properties of heavy fermion and valence fluctuating compounds. Using high-resolution angle-resolved photoemission spectroscopy, we…
We present high-quality angle-resolved photoemission (ARPES) and density functional theory calculations (DFT+U) of SmCoIn$_5$. We find broad agreement with previously published studies of LaCoIn$_5$ and CeCoIn$_5$, confirming that the Sm…
By performing accurate ab-initio density functional theory calculations, we study the role of $4f$ electrons in stabilizing the magnetic-field-induced ferroelectric state of DyFeO$_{3}$. We confirm that the ferroelectric polarization is…
Density functional theory simulations with conventional (PBE) and hybrid (HSE06) functionals were performed to investigate the structural and electronic properties of MXene monolayers, \ce{Ti_{n+1}C_n} and \ce{Ti_{n+1}N_n} ($n$ = 1--9) with…
Strongly correlated materials are characterized by the presence of electron-electron interactions in their electronic structure. They often have remarkable properties and transitions between competing phases of very different electronic and…
Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states…
We report on results from high-energy spectroscopic measurements on CeFe2, a system of particular interest due to its anomalous ferromagnetism with an unusually low Curie temperature and small magnetization compared to the other rare…
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…
Single crystal x-ray diffraction, magnetic susceptibility, heat capacity, and electrical resistivity measurements are reported for the new tetragonal compound Ce$_{2}$PdGe$_{3}$, which forms in the space group $P4_{2}/mmc$ (\#131) $-$ a…
Local charge, spin, or orbital degrees of freedom with intersite interactions are oftentimes sufficient to construct most quantum orders. This is conventionally true for f-electron systems, where the extent of the f-electrons and their…
We present an ab initio based method which gives clear insight into the interplay between the hybridization, the coulomb exchange, and the crystal-field interactions, as the degree of 4f localization is varied across a series of strongly…
Using spin density functional theory we have carried out a comparative study of chemical bonding and magnetism in Fe_4N, Fe_3N and Fe_2N. All of these compounds form close packed Fe lattices, while N occupies octahedral interstitial…
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…
It is demonstrated that a {\veck}-dependence of the hybridization matrix element between $f$- and conduction electrons can give rise to an anisotropic hybridization gap of heavy fermions if the filling of electrons corresponds to that of…
Nanoscale CeO2 (nanoceria) is a prototypical system that presents d0 ferromagnetism. Using a combination of x-ray absorption spectroscopy, x-ray magnetic circular dichroism and modelling, we show that nanostructure, defects and disorder,…
In the series R2PdSi3, Nd2PdSi3 is an anomalous compound in the sense that it exhibits ferromagnetic order unlike other members in this family. The magnetic ordering temperature is also unusually high compared to the expected value for a…
Cerium, in which the 4$f$ valence electrons live at the brink between localized and itinerant characters, exhibits varying crystal structures and therefore anomalous physical properties with respect to temperature and pressure.…
Electronic state evolution in the metal-non-metal transition of PrRu4P12 has been studied by X-ray and polarized neutron diffraction experiments. It has been revealed that, in the low-temperature non-metallic phase, two inequivalent…
Possible Kondo effect in Pr skutterudite is studied with attention to characteristic features of low-lying crystalline electric field (CEF) levels and the conduction band. A mechanism for the small CEF splitting between a singlet and a…