Related papers: Potassium under pressure: electronic origin of com…
We theoretically study, through combining the density functional theory and an unfolding technique, the electronic band structure and the charge doping effects for the deposition of potassium (K) on multilayer FeSe films grown on SrTiO3…
The equation of state, structural behavior and phase stability of {\alpha}-uranium have been investigated up to 1.3 TPa using density functional theory, adopting a simple description of electronic structure that neglects the spin-orbit…
Motivated by the recent discovery of near-room temperature superconductivity in high-pressure superhydrides, we investigate from first-principles the high-pressure superconducting phase diagram of the ternary Ca-B-H system, using ab-initio…
Structure and composition of iron chalcogenides have a delicate relationship with magnetism and superconductivity. In this report we investigate the iron sulfide layered tetragonal phase (t-FeS), and compare with three-dimensional hexagonal…
The band structure of alfa-(Per)2M(mnt)2, leads to a description of these materials as nearly perfectly one dimensional conductors. The conduction is mainly along the stacking direction of the partially oxidized perylene molecules,…
FeSe is a fascinating superconducting material at the frontier of research in condensed matter physics. Here we provide an overview on the current understanding of the electronic structure of FeSe, focusing in particular on its low energy…
The study of materials behavior under extreme conditions is fundamental to science and modern technology. Fast ramp compression is a unique method for exploring materials behavior and phase transformations under extreme conditions. One…
Electronic structures of three superconducting rare-earth iron silicides (Lu;Y;Sc)2Fe3Si5 and non-superconducting Lu2Ru3Si5, adopting a tetragonal crystal structure (P4/mnc), have been calculated employing the full-potential local-orbital…
Light alkali metals have usually been considered as simple metals due to their monovalency and high conductivity. In these metals ionic pseudopotentials are weak and the nearly free electron model (NFE) becomes quite accurate at normal…
We consider the behavior of classical and quantum oscillations in metals with complex Fermi surfaces near the directions of $\, {\bf B} \, $ corresponding to changes in the topological structure of the dynamical system describing the…
Compounds with a tetragonal ThCr$_{2}$Si$_{2}$-type structure are characterized by the possibility of the isostructural phase transition from the tetragonal phase to the collapsed tetragonal phase induced by the external pressure. An…
Using {\it ab initio} molecular dynamics we investigate the electronic and lattice structure of $A$Fe$_2$As$_2$ ($A$=Ca, Sr, Ba) under pressure. We find that the structural phase transition (orthorhombic to tetragonal symmetry) is always…
The electronic band structure of Bi is calculated using state of the art electronic structure methods, including density functional theory and G$_0$W$_0$ quasiparticle approximations. The delicate ordering of states at the L point of the…
The layered antiferromagnet FePS$_3$ has been shown to undergo a structural transition under pressure linked to an insulator-metal transition, with two incompatible models previously proposed for the highest-pressure structure. We present a…
We present results of all-electron electronic structure calculations for the recently discovered d electron heavy fermion compound LiV_2O_4. The augmented spherical wave calculations are based on density functional theory within the local…
The palladium-iron-arsenides Ca10(Fe1-xPdxAs)10(Pd3As8) were synthesized by solid state methods and characterized by X-ray powder and single crystal diffraction. The triclinic crystal structure (space group P-1) is isotypic to the homologue…
We compute the equilibrium crystal structure and phase stability of iron at the alpha(bcc)-gamma(fcc) phase transition as a function of temperature, by employing a combination of ab initio methods for calculating electronic band structures…
In this work, results of {\it ab-initio} band structure calculations for $A_2BC$ Heusler compounds that have $A$ and $B$ sites occupied by transition metals and $C$ by a main group element are presented. This class of materials includes…
We have performed angle-resolved photoemission spectroscopy on transition-metal dichalcogenide 1$T$-HfTe$_2$ to elucidate the evolution of electronic states upon potassium (K) deposition. In pristine HfTe$_2$, an in-plane hole pocket and…
We investigated the nonequilibrium electronic structure of 2H-NbSe$_2$ by time- and angle-resolved photoemission spectroscopy. We find that the band structure is distinctively modulated by strong photo-excitation, as indicated by the…