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Register a new userThe electronic structure of Co-substituted $textrm{Fe}textrm{Se}$ superconductor probed by soft X-ray spectroscopy and density functional theory
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We study the crystalline and electronic properties of the $textrm{Fe}_{1-x}textrm{Co}_xtextrm{Se}$ 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 introduction of Co $3d$ states in FeSe relaxes the bond strengths and induces a structural transition from tetragonal to hexagonal whose crossover takes place at $xapprox0.38$. This structural transition in turn modifies the magnetic order which can be related to the spin state. Using resonant inelastic X-ray spectroscopy we estimate the spin state of the system; FeSe is found to be in a high spin state (S=2), but Fe is reduced to a low spin state upon Co substitution of $x le 0.25$, well below the structural transition. Finally, we show evidence that FeSe is a moderately correlated system but the introduction of Co into the host lattice weakens the correlation strength for $xge0.25$. These novel findings are important to unravel the mechanisms responsible for the superconducting state in iron-chalcogenide superconductors.
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We study the electronic properties of the $textrm{Fe}textrm{Se}_{1-x}textrm{Te}_x$ system ($x=0$, 0.25, 0.5, 0.75, and 1) from the perspective of X-ray spectroscopy and density functional theory (DFT). The analysis performed on the density of states reveals marked differences in the distribution of the $5p$ states of Te for $x>0$. We think that this finding can be associated with the fact that superconductivity is suppressed in FeTe. Moreover, using resonant inelastic X-ray scattering, we estimate the spin state of our system which can be correlated to the magnetic order. We find that the spin state of the $textrm{Fe}textrm{Se}_{1-x}textrm{Te}_x$ system fluctuates, as a function of $x$, between $S=0$ and $S=2$ with Fe in FeSe in the highest spin state. Finally, our DFT calculations nicely reproduce the X-ray emission spectra performed at the Fe $L$-edge (which probe the occupied states) and suggest that the $textrm{Fe}textrm{Se}_{1-x}textrm{Te}_x$ system can be considered at most as a moderately correlated system.
The electronic structure of the vacancy-ordered K$_{0.5}$Fe$_{1.75}$Se$_2$ iron-selenide compound (278 phase) is studied using the first-principles density functional method. The ground state of the 278 phase is stripe-like antiferromagnetic, and its bare electron susceptibility shows a large peak around $(pi, pi)$ in the folded Brillouin zone. Near Fermi level, the density of states are dominated by the Fe-3d orbitals, and both electron-like and hole-like Fermi surfaces appear in the Brillouin zone. Unfolded band structure shows limited similarities to a hole doped 122 phase. With 0.1e electron doping, the susceptibility peak is quickly suppressed and broadened; while the two-dimensionality of the electron-like Fermi surfaces are greatly enhanced, resulting in a better nesting behavior. Our study should be relevant to the recently reported superconducting phase K$_{0.5+x}$Fe$_{1.75+y}$Se$_2$ with both $x$ and $y$ very tiny.
The Fe K X-ray absorption near edge structure (XANES) of BaFe2-xCoxAs2 superconductors was investigated. No appreciable alteration in shape or energy position of this edge was observed with Co substitution. This result provides experimental support to previous ab initio calculations in which the extra Co electron is concentrated at the substitute site and do not change the electronic occupation of the Fe ions. Superconductivity may emerge due to bonding modifications induced by the substitute atom that weakens the spin-density-wave ground state by reducing the Fe local moments and/or increasing the elastic energy penalty of the accompanying orthorhombic distortion.
The substitutional dependence of valence and spin-state configurations of Sr(Fe$_{1-x}$Co$_x$)$_2$As$_2$ ($x =$ 0, 0.05, 0.11, 0.17, and 0.38) is investigated with near-edge x-ray absorption fine structure at the $L_{2,3}$ edges of Fe, Co, and As. The present data provide direct spectroscopic evidence for an effectively isovalent substitution of Fe$^{2+}$ by Co$^{2+}$, which is in contrast to the widely assumed Co-induced electron-doping effect. Moreover, the data reveal that not only does the Fe valency remain completely unaffected across the entire doping range, but so do the Co and As valencies as well. The data underline a prominent role of the hybridization between (Fe,Co) 3$d_{xy}$, $d_{xz}$, $d_{yz}$ orbitals and As $4s/4p$ states for the band structure in $A$(Fe$_{1-x}$Co$_x$)$_2$As$_2$ and suggest that the covalency of the (Fe,Co)-As bond is a key parameter for the interplay between magnetism and superconductivity.
The idea of employing non-Abelian statistics for error-free quantum computing ignited interest in recent reports of topological surface superconductivity and Majorana zero modes (MZMs) in FeTe$_{0.55}$Se$_{0.45}$. An associated puzzle is that the topological features and superconducting properties are not observed uniformly across the sample surface. Understanding and practical control of these electronic inhomogeneities present a prominent challenge for potential applications. Here, we combine neutron scattering, scanning angle-resolved photoemission spectroscopy (ARPES), and microprobe composition and resistivity measurements to characterize the electronic state of Fe$_{1+y}$Te$_{1-x}$Se$_{x}$. We establish a phase diagram in which the superconductivity is observed only at sufficiently low Fe concentration, in association with distinct antiferromagnetic correlations, while the coexisting topological surface state occurs only at sufficiently high Te concentration. We find that FeTe$_{0.55}$Se$_{0.45}$ is located very close to both phase boundaries, which explains the inhomogeneity of superconducting and topological states. Our results demonstrate the compositional control required for use of topological MZMs in practical applications.
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