Related papers: Itinerant-localized crossover and orbital dependen…

X-ray magnetic circular dichroism spectroscopy has been used to characterize the electronic structure and magnetic moment of Cr$_2^+$. Our results indicate that the removal of a single electron from the $4s\sigma_g$ bonding orbital of…

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…

Chemical interaction and changes in local electronic structure of Cr, Fe, Co, Ni and Cu transition metals (TMs) upon formation of an $Al_{8}Co_{17}Cr_{17}Cu_{8}Fe_{17}Ni_{33}$ compositionally complex alloy (CCA) have been studied by X-ray…

The influence of a partial substitution with S, Te, Co, Ni and Cu atoms on the electronic structure of the FeSe superconductor has been investigated within the density functional theory. The results of the supercell calculations reveal…

We investigated the magnetic properties of Sendust (Fe-Al-Si) alloys not only at 0 K but also at finite-temperatures by means of the first-principles calculations assuming A2, B2, and DO3 structures. We confirmed that the itinerant…

CeRh2As2 is rare among superconductors, in that magnetic field tunes it between two distinct superconducting phases. Combined with a lack of local inversion symmetry and an upper critical field exceeding the Pauli paramagnetic limit, this…

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…

A density functional theory of ferromagnetism in heterostructures of compound semiconductors doped with magnetic impurities is presented. The variable functions in the density functional theory are the charge and spin densities of the…

Cerium-hexaboride (CeB$_6$) f-electron compound displays a rich array of low-temperature magnetic phenomena, including `magnetically hidden' order, identified as multipolar in origin via advanced x-ray scattering. From first-principles…

We present a method to constrain local charge multipoles within density-functional theory. Such multipoles quantify the anisotropy of the local charge distribution around atomic sites and can indicate potential hidden orders. Our method…

Atomically-thin magnetic crystals have been recently isolated experimentally, greatly expanding the family of two-dimensional materials. In this Article we present an extensive comparative analysis of the electronic and magnetic properties…

The organic conductor $\alpha$-(BEDT-TTF)$_2$I$_3$ provides the prime example of a charge-order-driven metal-insulator transition. Restricted chemical substitution of S atoms by Se in the constituent molecules allows us to modify the…

We report an unconventional temperature dependence of the resistivity in several strongly correlated systems approaching a localized to itinerant electronic transition from the itinerant electron side. The observed resistivity, proportioanl…

Here we present the first large scale investigation of electronic properties and correlated magnetism in Ce-based compounds accompanied by a systematic study of the electronic structure and 4f-hybridization function of a large body of Ce…

The CeTIn5 superconductors (T=Co, Rh, or Ir) have generated great interest due to their relatively Tc's, NFL behavior, and their proximity to AF order and quantum critical points. In contrast to small changes with the T-species, electron…

In transition-metal compounds, the transition-metal d electrons play an important role in their physical properties; however, the effects of the electron correlation between the ligand p electrons have not been clear yet. In this Letter,…

Two-dimensional moire superlattices have recently emerged as a fertile ground for creating novel electronic phases of matter with unprecedented control. Despite intensive efforts, theoretical investigation of correlated moire systems has…

A detailed account of the local atomic structure and disorder at 5~K across the phase diagram of the high temperature superconductor K$_x$Fe$_{2-y}$Se$_{2-z}$S$_z$ $(0 \leq z \leq 2)$ is obtained from neutron total scattering and associated…

Understanding the behavior of 4$f$ electrons in materials containing rare earth elements is one of the fundamental questions within condensed matter physics. In this work the electronic properties of isostructural CeCN$_5$ and TbCN$_5$,…

We have performed Ce $L_3$-edge x-ray absorption spectroscopy (XAS) and Ce $4d$-$4f$ resonant photoemission spectroscopy (PES) on single crystals of CeO$_{1-x}$F$_x$BiS$_2$ for $x=0.0$ and 0.5 in order to investigate the Ce $4f$ electronic…