Related papers: ELECTRONIC STRUCTURE OF FeSi
We study the electronic structures and dielectric functions of the simple hydrides LiH, NaH, MgH2 and AlH3, and the complex hydrides Li3AlH6, Na3AlH6, LiAlH4, NaAlH4 and Mg(AlH4)2, using first principles density functional theory and GW…
The structural and electronic properties of gold decorated Si(335) surface are studied by means of density-functional calculations. The resulting structural model indicates that the Au atoms substitute some of the Si atoms in the middle of…
Structural and optoelectronic properties of BaThO3 cubic perovskite are calculated using all electrons full potential linearized augmented plane wave (FP-LAPW) method. Wide and direct band gap, 5.7 eV, of the compound predicts that it can…
This review discusses and compares electronic spectra of new iron-based high-temperature superconductors (HTSC), as well as a number of chemically similar compounds. Particular attention is payed to iron chalcogenide K_{1-x}Fe_{2-y}Se_2,…
Magnetic topological materials are a class of compounds with the underlying interplay of nontrivial band topology and magnetic spin configuration. Extensive interests have been aroused due to their application potential involved with an…
Effects of electron correlation in FeSi are studied in terms of the two-band Hubbard model with the density of states obtained from the band calculation. Using the self-consistent second-order perturbation theory combined with the local…
We present a comprehensive study of the photon energy dependence of the valence band photoemission yield in the prototype Mott-Hubbard oxide V2O3. The analysis of our experimental results, covering an extended photon energy range (20-6000…
The structural, electronic, mechanic, vibrational and thermodynamic properties of Ti2SiB which is a hypothetical MAX phase compound, have been investigated using density functional theory calculations. The structural optimization of Ti2SiB…
We report here the structural and electronic properties of graphene and silicene (silicon analogue of graphene) investigated using first-principles calculations of their ground state energies employing full-potential (linearized) augmented…
The electronic structure of $\sigma$-phase Fe$_{100-x}$V$_x$ compounds with 33.3 $\le x \le 60.0$ was calculated from the charge self-consistent Korringa-Kohn-Rostoker method. For the first time, charge densities $\rho_A(0)$ and electric…
From an investigation of the optical conductivity of FeSi single crystals using FTIR spectroscopy in the frequency range from 30 to 20000 wavenumbers we conclude that the transverse effective charge of the Fe and Si ions is approximately…
We use angle-resolved photoemission spectroscopy to study heavy fermion superconductor Ce2RhIn8. The Fermi surface is rather complicated and consists of several hole and electron pock- ets. We do not observe kz dispersion of Fermi sheets,…
We have performed ab initio LDA calculations of electronic structure of newly discovered prototype high-temperature superconductors AFe_2As_2 (A=Ba,Sr) and compared it with previously calculated electronic spectra of ReOFeAs…
An ab-initio pseudopotential calculation using density functional theory within the local density approximation has been performed to investigate the electronic properties of TlSe which is of chain-like crystal geometry. The energy bands…
Morphologically it appears as if the Vela X PWN consists of two emission regions: whereas X-ray (1 keV) and very high energy (VHE) H.E.S.S. gamma-ray observations appear to define a cocoon type shape south of the pulsar, radio observations…
We investigated the recently found superconductor LaO_{1-x}F_xFeAs by X-ray absorption spectroscopy (XAS). From a comparison of the O K-edge with LDA calculations we find good agreement and are able to explain the structure and changes of…
We investigate electronic structure of the new iron chalcogenide high temperature superconductor K{1-x}Fe{2-y}Se2 (hole doped case with x=0.24, y=0.28) in the normal phase using the novel LDA'+DMFT computational approach. We show that this…
Quantum phenomena emerging from the interaction of light and matter in low-dimensional systems hold great potential for future quantum technologies. Here, using first-principles calculations incorporating non-local van der Waals…
Manganese-doped tin telluride, Sn(1-x)Mn(x)Te, initially investigated as diluted magnetic semiconductor, has recently attracted considerable attention as a prospective thermoelectric material. The introduction of Mn was found to modify the…
Using angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT) calculations, we systematically studied the electronic band structure of Mn$_3$Ge in the vicinity of the Fermi level. We observe several bands…