Related papers: Groundstate electronic structure of actinide carbi…
The electronic structures of element cerium under high pressure remain unclear all the time. We tried to calculate the electronic structures of $\alpha'$, $\alpha"$, and $\epsilon$-Ce which only exist in the presence of pressure, by using…
We report the synthesis, structure and physical properties of a new quaternary nitride LaCr$_2$Ge$_2$N. The compound crystallizes in the CeCr$_2$Si$_2$C-type structure (P4/mmm), featuring distinctive Cr$_2$N square sheets within…
First principles calculations of rare earth (RE)-doped LaSi3N5 host lattice are performed to obtain the electronic structure, the band gap (BG), and the character of electronic transitions. Doping with both trivalent and bivalent RE cations…
High-resolution angle- and spin-resolved photoemission spectroscopy (ARPES) of the triple-layered ruthenate Sr$_4$Ru$_3$O$_{10}$ reveals features of the electronic structure that extend our understanding of the layered strontium ruthenates.…
The electronic structure of selected rare-earth atoms adsorbed on a free-standing graphene was investigated using methods beyond the conventional density functional theory (DFT+U, DFT+HIA and DFT+ED). The influence of the electron…
Plutonium-based compounds establish an ideal platform for exploring the interplay between long-standing itinerant-localized 5$f$ states and strongly correlated electronic states. In this paper, we exhaustively investigate the correlated…
We have studied the electronic and magnetic structures of the ternary iron arsenides AFe$_2$As$_2$ (A = Ba, Ca, or Sr) using the first-principles density functional theory. The ground states of these compounds are in a collinear…
Small single crystals of Rb$_3$Ni$_2$(NO$_3$)$_7$ were obtained by crystallization from anhydrous nitric acid solution of rubidium nitrate and nickel nitrate hexahydrate. The basic elements of the crystal structure of this new compound are…
Carbon and nitrogen austenites, modeled by Fe8N and Fe8C superstructures are studied by full-potential LAPW method. Structure parameters, electronic and magnetic properties as well as hyperfine interaction parameters are obtained.…
Two- and three-dimensional electron gases with a uniform neutralizing background are studied at negative compressibility. Parametrized expressions for the dielectric function are used to access this strong-coupling regime, where the…
The recently discovered AV$_{3}$Sb$_{5}$ (A = K, Rb, Cs) compounds have garnered intense attention in the scientific community due to their unique characteristics as kagome superconductors coexisting with a charge density wave (CDW) order.…
Anderson localization is predicted to enhance the critical temperature of disordered superconductors. Despite a huge body of theoretical work based on non-linear sigma models, experiments are lacking to understand correlated electrons in…
We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…
The electronic structures, charge and spin dynamics of the cobalt pnictide compounds ACo2As2 (A=Ba, Sr, Ca) in the paramagnetic state are investigated by using density functional theory combined with dynamical mean-field theory. In contrast…
The recently reported nickel carbide superconductor, body centered tetragonal $I4/mmm$ Th$_2$NiC$_2$ with T$_c$ = 8.5 K increasing to 11.2 K upon alloying Th with Sc, is found to have very fine structure in its electronic spectrum,…
In this work, we investigate intrinsic magnetic properties of monolayer electrides LaBr$_{2}$ and La$_{2}$Br$_{5}$, where excess electrons do not reside at any atomic orbital and act as anions located at interstitial regions. Having…
Electronic structures of orthorhombic ternary nickel silicides: superconducting Lu2Ni3Si5 and its non-superconducting counterpart, Y2Ni3Si5, have been calculated employing the fully-relativistic and full-potential local-orbital method…
We have elucidated the nature of the electron correlation effect in uranium compounds by imaging the partial $\mathrm{U}~5f$ density of states (pDOS) of typical itinerant, localized, and heavy fermion uranium compounds by using the…
The optical properties of a stack of GaN/AlN quantum discs (QDiscs) in a GaN nanowire have been studied by spatially resolved cathodoluminescence (CL) at the nanoscale (nanoCL) using a Scanning Transmission Electron Microscope (STEM)…
We review recent progress in understanding the different spatial broken symmetries that occur in the normal states of the family of charge-transfer solids (CTS) that exhibit superconductivity (SC), and discuss how this knowledge gives…