Related papers: Electronic Structure of $\textrm{Fe}\textrm{Se}_{1…
We study the crystalline and electronic properties of the $\textrm{Fe}_{1-x}\textrm{Co}_x\textrm{Se}$ system ($x=0$, 0.25, 0.5, 0.75, and 1.0) using X-ray diffraction, X-ray spectroscopy and density functional theory. We show that the…
The structural and electronic properties of hypothetical Ru$_x$Fe$_{1-x}$Se and Ru$_x$Fe$_{1-x}$Te systems have been investigated from first principles within the density functional theory (DFT). Reasonable values of lattice parameters and…
Local structure of FeSe(1-x)Te(x) has been studied by extended x-ray absorption fine-structure (EXAFS) measurements as a function of temperature. Combination of Se and Fe K edge EXAFS has permitted to quantify the local interatomic…
Fe$_y$Te$_{1-x}$Se$_x$, an archetypical iron-based high-temperature superconductor with a simple structure but rich physical properties, has attracted lots of attention because the two end compositions, Se content $x = 0$ and 1, exhibit…
The electronic energy structures and magnetic properties of layered superconductors $R$Ni$_2$B$_2$C, $R$Fe$_4$Al$_8$ and FeSe are systematically studied, by using the density functional theory (DFT). The calculations allowed us to reveal a…
We have synthesized polycrystalline samples and single crystals of Fe(Te1-xSx)y, and characterized their properties. Our results show that the solid solution of S in this system is limited, < 30%. We observed superconductivity at ~ 9 K in…
We use bulk magnetic susceptibility, electronic specific heat, and neutron scattering to study structural and magnetic phase transitions in Fe$_{1+y}$Se% $_x$Te$_{1-x}$. Fe$_{1.068}$Te exhibits a first order phase transition near 67 K with…
We present density functional theory (DFT) calculations and a full set of X-ray spectra (resonant inelastic X-ray scattering and X-ray photoelectron spectra) measurements of single crystal CaFe2As2. The experimental valence band spectra are…
We report an inelastic x-ray scattering investigation of phonons in FeSe superconductor. Comparing the experimental phonon dispersion with density functional theory (DFT) calculations in the non-magnetic state, we found a significant…
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…
Using bulk magnetization along with elastic and inelastic neutron scattering techniques, we have investigated the phase diagram of Fe$_{1+y}$Se$_{x}$Te$_{1-x}$ and the nature of magnetic correlations in three nonsuperconducting samples of…
We report density functional studies of the Fe$_{1-x}$Cu$_x$Se alloy done using supercell and coherent potential approximation methods. Magnetic behavior was investigated using the disordered local moment approach. We find that Cu occurs in…
Ge$_{1-x}$Fe$_{x}$ (Ge:Fe) shows ferromagnetic behavior up to a relatively high temperature of 210 K, and hence is a promising material for spintronic applications compatible with Si technology. We have studied its electronic structure by…
We have computed the correlated electronic structure of FeSe and its dependence on the A1g mode versus compression. Using the self-consistent density functional theory - dynamical mean field theory (DFT-DMFT) with continuous time quantum…
The spin-fluctuation effect in the Se-substituted system Fe$_{1+\delta}$Te$_{1-x}$Se$_x$ ($x$ = 0, 0.05, 0.12, 0.20, 0.28, 0.33, 0.45, 0.48 and 1.00; $0<\delta < 0.12$) has been studied by the measurements of the X-ray diffraction, the…
First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…
The nature of the superconducting state in the recently discovered Fe-based superconductors1-3 is the subject of intense scrutiny. Neutron scattering investigations have already elucidated a strong correlation between magnetism and…
The iron chalcogenide Fe$_{1+y}$Te$_{1-x}$Se$_{x}$ on the Te-rich side is known to exhibit the strongest electron correlations among the Fe-based superconductors, and is non-superconducting for $x$ < 0.1. In order to understand the origin…
Topological superconductors should be able to provide essential ingredients for quantum computing, but are very challenging to realize. Spin-orbit interaction in iron-based superconductors opens the energy gap between the $p$-states of…
Fe-based superconductors have drawn much attention during the last decade due to the finding of superconductivity in materials containing the magnetic element, Fe, and the coexistence of superconductivity & magnetism. Extensive study of the…