Related papers: Possible Superconductivity in Fe-Sb Based Material…
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…
Ultra-thin FeAs is of interest both as the active component in the newly identified pnictide superconductors, and in spintronic applications at the interface between ferromagnetic Fe and semiconducting GaAs. Here we use first-principles…
A new hight Tc Fe-based compound system, AFe2As2 with A = K, Cs, K/Sr and Cs/Sr has been found. Through electron-doping, Tc of the A = K and Cs compounds rises to ~37 K, and finally enter a spin-density-wave state (SDW) through further…
We predict atomic, electronic, and magnetic structures of a hypothetical compound LaOFeSb by first-principles density-functional calculations. It is shown that LaOFeSb prefers a stripe-type antiferromagnetic phase (i.e., spin density wave…
We investigate the structural, electronic, and magnetic properties of the hypothetical compound BaFePn2 (Pn = As and Sb), which is isostructural to the parent compound of the high temperature superconductor LaFeAsO1-xFx. Using density…
The electronic structure of FeSe, the simplest iron based superconductor (Fe-SC), conceals a potential of dramatic increase of Tc that realizes under pressure or in a single layer film. This is also the system where nematicity, the…
We have performed soft x-ray and ultrahigh-resolution laser-excited photoemission measurements on tetragonal FeSe, which was recently identified as a superconductor. Energy dependent study of valence band is compared to band structure…
The layered iron superconductors are discussed using electronic structure calculations. The four families of compounds discovered so far, including Fe(Se,Te) have closely related electronic structures. The Fermi surface consists of…
The electronic structure of the strained FeSe0.5Te0.5 superconductor has been investigated from first principles. Our calculation results indicate that the influence of hydrostatic, biaxial or uniaxial compressive stress on the density of…
By means of first-principles FLAPW-GGA calculations, we have investigated the electronic properties of the newly synthesized layered phase - (Sr3Sc2O5)Fe2As2. The electronic bands, density of states and Fermi surface have been evaluated.…
There is an ongoing debate about the relative importance of structural change versus doping charge carriers on the mechanism of superconductivity in Fe-based materials. Elucidating this issue is a major challenge since it would require a…
To understand newly discovered superconductivity in Fe--based systems, we investigate electronic structure and magnetic properties of Fe$_{1+x}$Te using first--principles density functional calculations. While the undoped FeTe has the same…
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…
We have performed density functional theory (DFT) calculations using the linearized augmented plane wave method (LAPW) with the local density approximation (LDA) functional to study the electronic structure of the iron-based superconductor…
Electronic structures of a superconductor without inversion symmetry, LaPdSi3, and its non-superconducting counterpart, LaPdGe3, have been calculated employing the full-potential local-orbital method within the density functional theory.…
Band structures of the pressure-induced, heavy-fermion superconductor Ce2Ni3Ge5 and its non-superconducting, mixed-valence isostructural (Ibam) counterpart Ce2Ni3Si5 have been calculated employing the full-potential local-orbital code. Both…
Recently discovered A-Fe-Se (A - alkali metal) materials have questioned the most popular theories of iron-based superconductors because of their unusual electronic structure [1]. Controversial photoemission data taken in the…
We report electronic structure calculations for BaTi$_2$Sb$_2$O and discuss the results in relation to the observed superconductivity of this material when hole doped with Na. The Fermi surface shows several sheets. These include a nested…
We present a detailed electronic structure study of the non-centrosymmetric superconductor BiPd based on our angle resolved photoemission spectroscopy (ARPES) measurements and Density Functional Theory (DFT) based calculations. We observe a…
By analyzing Fe-Ni-B compositional diagram we predict an energetically and dynamically stable FeNiB2 compound. This system belongs to the class of highly responsive state of material, as it is very sensitive to the external perturbations.…