Related papers: Electronic Structure and Bonding in Epitaxially St…

We present results of extensive theoretical studies of Co$_2$FeAl$_{1-x}$Si$_x$ Heusler alloys, which have been performed in the framework of density functional theory employing the all-electron full-potential linearized augmented…

The similarity of the electronic structures of NaFeAs and other Fe pnictides has been demonstrated on the basis of first-principle calculations. The global double-degeneracy of electronic bands along X-M and R-A direction indicates the…

Local density calculations of the electronic structure of FeSi, FeSi_{1-x}Al_x and Fe_{1-x}Ir_xSi systems in the B20 structure are presented. Pure FeSi has a semi-conducting gap of 6 mRy at 0 K. Effects of temperature (T) in terms of…

Structural (lattice parameters and sublattice occupancies) and electronic (charge-density and electric field gradient) properties in a series of compounds mu-Fe_(100-x)Mo_x were studied experimentally (X-ray diffraction and Mossbauer…

We have studied potassium-intercalated bulk HfS$_2$ and HfSe$_2$ by combining transmission electron energy loss spectroscopy, angle-resolved photoemission spectroscopy and density functional theory calculations. Calculations of the…

We present a comprehensive study of the evolution of the nematic electronic structure of FeSe using high resolution angle-resolved photoemission spectroscopy (ARPES), quantum oscillations in the normal state and elastoresistance…

We have investigated electronic energy band structures and partial density of states of intermetallic compounds $\textit{viz.}$ CrSi, MnSi, FeSi and CoSi, by using density functional theory (DFT). CrSi \& MnSi, FeSi and CoSi have metallic,…

The electronic structures of Ba(Fe,Ru)$_2$As$_2$ and Sr(Fe,Ir)$_2$As$_2$ are investigated using density functional calculations. We find that these systems behave as coherent alloys from the electronic structure point of view. In…

By means of first-principles calculations, the electronic structure and chemical bonding for the recently discovered tetragonal (s.g. P4/n; # 85) superconducting (Tc ~ 25K) phase Ca10(Pt4As8)(Fe2As2)5 have been examined in details, and the…

We report a detailed theoretical study of the electronic structure, spectral properties, and lattice parameters of bulk FeSe under pressure using a fully charge self-consistent implementation of the density functional theory plus dynamical…

The strongly correlated material FeSi exhibits several unusual thermal, magnetic, and structural properties under varying pressure-temperature (P-T) conditions. It is a potential thermoelectric alloy and a materials of several geological…

We have performed density functional calculations of the electronic structure and lattice dynamics of the binary skutterudite FeSb$_{3}$. We find that the ground state of FeSb$_{3}$ is a near semi-metallic ferromagnet with $T_{c}=175$~K.…

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…

We have carried out a first principles study of the elastic properties and electronic structure for two room-temperature stable Pt silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. We have calculated all of the equilibrium…

Here we report the electronic structure of FeS, a recently identified iron-based superconductor. Our high-resolution angle-resolved photoemission spectroscopy studies show two hole-like ($\alpha$ and $\beta$) and two electron-like ($\eta$…

Using density functional plus dynamical mean-field theory method (DFT+DMFT) with full self-consistency over the charge density, we study the effect of electronic correlations on the electronic structure, magnetic properties,…

First principles FPLAPWcalculations were performed in the framework of Density Functional Theory (DFT), to study the electronic structures and magnetic properties for the new full-Heusler compounds: Sc2CoZ (Z=Si, Ge, Sn). The investigated…

The electronic structures of the Heusler type compounds Fe$_{3-x}V$_x$Si in the concentration range between x = 0 and x = 1 have been probed by photoemission spectroscopy (PES). The observed shift of Si 2p core- level and the main valence…

Most recent observation of topological Fermi arcs on the surface of manyfold degenerate B20 systems, CoSi and RhSi, have attracted enormous research interests. Although an another isostructural system, FeSi, has been predicted to show bulk…

We report density functional calculations of the electronic structure, Fermi surface, phonon spectrum, magnetism and electron-phonon coupling for the superconducting phase FeSe, as well as the related compounds FeS and FeTe. We find that…