Related papers: Mixed valency and site-preference chemistry for Ce…
A series of Cerium based heavy fermion materials is studied using a combination of local density functional theory and many-body Gutzwiller approximation. Computed orbial dependent electronic mass enhancements parameters are compared with…
Atomic transitions of alkali metals for which the condition $F_e-F_g = \pm2$ is satisfied have null probability in a zero magnetic field, while a giant increase can occur when an external field is applied. Such transitions, often referred…
The bulk-sensitive Ce 4$f$ spectral weights of various Ce compounds including CeFe$_2$, CeNi$_2$, and CeSi$_2$ were obtained with the resonant photoemission technique at the Ce 3d-edge. We found the lineshapes change significantly with the…
The magnetic behavior of the quaternary compounds, RCr2Si2C (R = La, Ce), has been investigated by magnetization (M) and heat-capacity (C) measurements (1.8-300 K) in the bulk polycrystals and nano forms (<1 {\mu}m) obtained by high-energy…
We have studied selected rare earth doped and transition metal doped CeFe2 compounds by examining their structural, magnetic and magneto-thermal properties. With substitution of Ce by 5 and 10% Gd and 10% Ho, the Curie temperature can be…
Distinctive effects of dopant valency is discussed using an impurity level 1% doping each of Cr$^{3+}$ and Ni$^{2+}$ in CaBaCo$_4$O$_7$. Through a comparative study of the magnetic and dielectric properties of multiferroic…
We formulate the on-site occupation dependent exchange correlation energy and effective potential of hybrid functionals for localized states and connect them to the on-site correction term of the DFT+U method. Our derivation provides 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.…
A comparative analysis of the properties of FeSe${}_{1-x}$Te${}_{x}$ crystals in the range of x values of about 0.4 and pure FeSe crystals is presented. We found that the anomaly in R (T) at the structural transition for the former differs…
High-entropy oxides (HEOs) are a promising class of multicomponent ceramics with tunable structural and electronic properties. In this study, we investigate the local electronic structure of rare-earth HEOs in the (Ce, Sm, Pr, La, Y)O2…
Two-dimensional (2D) materials provide an ideal platform to explore novel superconducting behavior including Ising superconductivity, topological superconductivity and Majorana bound states in different 2D stoichiometric Ta-, Nb-, and…
Transition-metal centers are the active sites for many biological and inorganic chemical reactions. Notwithstanding this central importance, density-functional theory calculations based on generalized-gradient approximations often fail to…
We investigated the electronic structure of the enigmatic CeRh$_3$B$_2$ using resonant inelastic scattering and x-ray absorption spectroscopy in combination with $ab$ $initio$ density functional calculations. We find that the Rh 4$d$ states…
Order-disorder effects on equation of state (EOS) properties of substitutional binary alloys are investigated with the cluster variation method (CVM) based on ab initio effective cluster interactions (ECI). Calculations are applied to the…
Solid solutions occur when multiple chemical species share sites of a common crystal lattice. Although the single site occupation is random, chemical interaction preferences bias the occupation probabilities of neighboring sites, and this…
The distribution of local charge excesses (DLC) in metallic alloys, previously obtained as a result of the analysis of order N electronic structure calculations, is derived from a variational principle. A phenomenological Charge Excess…
EuBiS$_{2}$F is a self-doped superconductor due to the mixed valence of Eu. Here we report that, with the Ce substitution for Eu by 50 at.\%, the material exhibits ferromagnetic ordering at 8 K for the Ce-4$f$ moment, superconductivity at…
A combination of the density functional theory and the single-site dynamical mean-field theory is employed to study the pressure dependence of electronic structure for cubic phase californium. We predict that its 5$f$ electrons could…
The electronic structure changes of SmS surfaces under potassium (K) doping are elucidated using synchrotron-based core-level photoelectron spectroscopy and angle-resolved photoelectron spectroscopy (ARPES). The Sm core-level and ARPES…
The substitutional dependence of valence and spin-state configurations of Sr(Fe$_{1-x}$Co$_x$)$_2$As$_2$ ($x =$ 0, 0.05, 0.11, 0.17, and 0.38) is investigated with near-edge x-ray absorption fine structure at the $L_{2,3}$ edges of Fe, Co,…