Related papers: Electronic structure of CeRu4Sn6: a density functi…

Utilizing a combination of dynamical mean field theory and density functional theory (DMFT/DFT), it has been theoretically proposed that PuB$_6$ is a strongly correlated topological insulator characterized by nontrivial $\mathbf{Z}_{2}$…

First-principles investigation within the density functional theory is utilized to explore the physical properties of a superconducting topological semimetal Sn4Au under pressure within the range of 0-5 GPa. According to the computed…

Ferroelectrics with suitable band gaps have recently attracted attention as candidate solar absorbing materials for photovoltaics. The inversion symmetry breaking may promote the separation of photo-excited carriers and allow voltages…

We use scanning tunneling microscopy to investigate the (001) surface of cleaved SmB6 Kondo insulator. Variable temperature dI/dV spectroscopy up to 60 K reveals a gap-like density of state suppression around the Fermi level, which is due…

We investigate the electronic structure of Sr$_3$NiRhO$_6$, a quasi-one-dimensional spin chain system using \emph{ab initio} band structure calculations. Spin polarized calculations within GGA reveal that Ni and Rh have finite moments and…

We report measurements of the thermal conductivity $\kappa$ on single crystalline CeRu$_4$Sn$_6$ in the temperature range between 80mK and 80K, along the main crystallographic directions. $\kappa$ is phonon-dominated in the whole…

The filled-skutterudite compound CeRu$_4$Sb$_{12}$ shows a pseudo-gap structure in the optical conductivity spectra similar to the Kondo insulators, but metallic behavior below 80 K. The resistivity shows a large peak at 80 K, and the…

The competition between Kondo screening and indirect magnetic exchange is studied for a system with geometrical frustration using dynamical mean-field theory (DMFT). We systematically scan the weak- to strong-coupling regime of the periodic…

We have investigated heavy-fermion behavior of the transition-metal oxides ACu3Ru4O12 (A = Na, Ca, La, and their mixtures). It has been known that CaCu3Ru4O12 exhibits Kondo-like behavior attributable to Cu2+ 3d electrons, similar to that…

Electronic structure calculations obtained with an approach with density functional theory with an enhanced local Coulomb interaction, DFT+$U$, are presented for the relativistic magnetic insulator Sr$_{2}$IrO$_{4}$. The results are in…

We report results on electronic transport properties of liquid Fe-S alloys at conditions of planetary cores, computed by first-principle techniques in the Kubo-Greenwood formalism. We describe a combined effect of resistivity saturation due…

We study the modification of the electronic structure in the strong spin-orbit coupled Sr$_2$IrO$_4$ by epitaxial strain using density functional methods. Structural optimization shows that strain changes the internal structural parameters…

SmCo5 is an important hard magnetic material, due to its large magnetic anisotropy energy (MAE). We have studied the magnetic properties of SmCo5 using density functional theory (DFT) calculations where the Sm f-bands, which are difficult…

Impurity four- and six-level Kondo model, in which an ion is tunneling among four- and six-stable points and interacting with surrounding conduction electrons, are investigated by using the perturbative and numerical renormalization group…

UNi4B exhibits unusual properties and, in particular, a unique antiferromagnetic arrangement involving only 2/3 of the U sites. Based on the low temperature behavior of this compound, we propose that the remaining 1/3 U sites are…

We report magnetocrystalline anisotropy of pure and Fe/Si substituted SmCo5. The calculations were performed using the advanced density functional theory (DFT) including onsite electron-electron correlation and spin orbit coupling. Si…

We investigated the anisotropic magnetic properties of CePd$_2$As$_2$ by magnetic, thermal and electrical transport studies. X-ray diffraction confirmed the tetragonal ThCr$_2$Si$_2$-type structure and the high-quality of the single…

The anisotropy of the Fe-based superconductors is much smaller than that of the cuprates and the theoretical calculations. A credible understanding for this experimental fact is still lacking up to now. Here we experimentally study the…

In this work, the optoelectronic characteristics of kesterites of the Cu2NiXS4 system (X = Si, Ge, Sn) were studied. The electronic properties of the Cu2NiXS4 (X = Si, Ge, Sn) system were studied using first-principles calculations within…

The problem of importance of strong correlations for the electronic structure, transport and magnetic properties of half--metallic ferromagnetic CrO_2 is addressed by performing density functional electronic structure calculations in the…