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The electronic energy structures and magnetic properties of layered superconductors $R$Ni$_2$B$_2$C, $R$Fe$_4$Al$_8$ and FeSe are systematically studied, by using the density functional theory (DFT). The calculations allowed us to reveal a…
The heavy-fermion superconductor CeRh2As2 exhibits a non-superconducting phase transition that precedes the emergence of superconductivity. The nature of the corresponding order parameter remains under debate, with competing proposals…
The electronic structures of substitutional rare-earth (RE) impurities in GaAs and cubic GaN are calculated. The total energy is evaluated with the self-interaction corrected local spin density approximation, by which several configurations…
We theoretically analyze the surface density of states of heavy fermion materials such as CeCoIn$_5$. Recent experimental progress made it possible to locally probe the formation of heavy quasi-particles in these systems via scanning…
The electronic structure of the rare earth nitrides is studied systematically using the {\it ab-initio} self-interaction corrected local-spin-density approximation (SIC-LSD). This approach allows both a localised description of the rare…
The electronic states of isostructural single-component molecular conductors [M(tmdt)2] (M= Ni, Au, and Cu) are theoretically studied. By considering fragments of molecular orbitals as basis functions, we construct a multiorbital model…
Electric field gradients (EFG's) were calculated for the $CeIn_3$ compound at both $^{115}In$ and $^{140}Ce$ sites. The calculations were performed within the density functional theory (DFT) using the augmented plane waves plus local…
The recent observation of magnetization plateaus in rare-earth metallic tetraborides has drawn a lot of attention to this class of materials. In this work, we investigate the electronic structure of one such canonical system…
Rare-earth (RE) atoms on top of 2D materials represent an interesting platform with the prospect of tailoring the magnetic anisotropy for practical applications. Here, we investigate the ground state and magnetic properties of selected…
A combination of the density functional theory and the single-site dynamical mean-field theory is employed to study the electronic structures of various allotropes of elemental curium (Cm-I, Cm-II, and Cm-III). We find that the 5$f$ valence…
We report an investigation of the low-lying excited states of the YbF molecule--a candidate molecule for experimental measurements of the electron electric dipole moment--with 2-component based multi-reference configuration interaction…
The structural parameters and electronic structure of rare-earth pnictides are calculated using density functional theory (DFT) with the Heyd, Scuseria, and Ernzerhof (HSE06) screened hybrid functional. We focus on RE-V compounds, with…
Since electronic and magnetic properties of many transition-metal oxides can be efficiently controlled by external factors such as the temperature, pressure, electric or magnetic field, they are regarded as promising materials for various…
In this paper, we examine the mean field electronic structure of the $f^1-f^2$ Anderson lattice model in a slave boson approximation, which should be useful in understanding the physics of correlated metals with more than one f electron per…
Spectra of x-ray absorption and magnetic circular dichroism were measured at M4,5(3d) and L2,3(2p) edges of Ce in multilayers [Ce(1-x)Six/Fe]xn, with x between 0.1 and 0.65. The study uncovers the highly correlated nature of this layered…
We report calculation of the energy spectrum and the spectroscopic properties of the superheavy element ion: Rf^+. We use the 4-component relativistic Dirac-Coulomb Hamiltonian and the multireference configuration interaction (MRCI) model…
We study the theoretical model of a ferromagnetic semiconductor as a system of randomly distributed Ising spins with a long-range exchange interaction. Using the density-of-states approach, we analytically obtain the magnetic susceptibility…
Electronic structure calculations of the Verwey ground state of magnetite, Fe3O4, using density functional theory with treatment of on-site Coulomb interactions (DFT+U scheme) are reported. These calculations use the recently-published…
We have investigated the low-energy electronic structure of the heavy fermion superconductor CeCoIn5 by angle-resolved photoemission and band structure calculations. We measured the Fermi surface and energy distribution maps along the…
Lanthanide (Ln) based LnSbTe materials have garnered significant attention due to rich interplay of long range magnetic ordering and topological properties, driven by unique crystalline symmetry, 4f electron interactions, and pronounced…