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Register a new userInfrared spectrum and its implications for the electronic structure of the semiconducting iron selenide K$_{0.83}$Fe$_{1.53}$Se$_2$
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We report an infrared spectroscopy study on K$_{0.83}$Fe$_{1.53}$Se$_2$, a semiconducting parent compound of the new iron-selenide system. The major spectral features are found to be distinctly different from all other Fe-based superconducting systems. Our measurement revealed two peculiar spectral structures: a double peak structure between 4000-6000 cm$^{-1}$ and abundant phonon modes much more than those expected for a 122 structure. We elaborate that those features could be naturally explained from the blocked antiferromagnetism due to the presence of Fe vacancy ordering as determined by recent neutron diffraction experiments. The double peaks reflect the coexistence of ferromagnetic and antiferromagnetic couplings between the neighboring Fe sites.
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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.
We report an Fe $K$-edge resonant inelastic X-ray scattering (RIXS) study of K$_{0.83}$Fe$_{1.53}$Se$_2$. This material is an insulator, unlike many parent compounds of iron-based superconductors. We found a sharp excitation around 1 eV, which is resonantly enhanced when the incident photon energy is tuned near the pre-edge region of the absorption spectrum. The spectral weight and line shape of this excitation exhibit clear momentum dependence. In addition, we observe momentum-independent broad interband transitions at higher excitation energy of 3-7 eV. Calculations based on a 70 band $dp$ orbital model, using a moderate $U_{rm eff}approx 2.5$ eV, indicate that the $sim$1 eV feature originates from the correlated Fe 3$d$ electrons, with a dominant $d_{xz}$ and $d_{yz}$ orbital character. We find that a moderate $U_{rm eff}$ yields a satisfying agreement with the experimental spectra, suggesting that the electron correlations in the insulating and metallic iron based superconductors are comparable.
The multiband nature of iron-pnictide superconductors is one of the keys to the understanding of their intriguing behavior. The electronic and magnetic properties heavily rely on the multiband interactions between different electron and hole pockets near the Fermi level. At the fundamental level, though many theoretical models were constructed on the basis of the so-called 1-Fe Brillouin zone (BZ) with an emphasis of the basic square lattice of iron atoms, most electronic structure measurements were interpreted in the 2-Fe BZ. Whether the 1-Fe BZ is valid in a real system is still an open question. Using angle-resolved photoemission spectroscopy (ARPES), here we show in an extremely hole-doped iron-pnictide superconductor CsFe$_2$As$_2$ that the distribution of electronic spectral weight follows the 1-Fe BZ, and that the emerging band structure bears some features qualitatively different from theoretical band structures of the 1-Fe BZ. Our analysis suggests that the interlayer separation is an important tuning factor for the physics of FeAs layers, the increase of which can reduce the coupling between Fe and As and lead to the emergence of the electronic structure in accord with the 1-Fe symmetry of the Fe square lattice. Our finding puts strong constraints on the theoretical models constructed on the basis of the 1-Fe BZ.
We elucidate the existing controversies in the newly discovered K-doped iron selenide (KxFe2-ySe2-z) superconductors. The stoichiometric KFe2Se2 with surd2timessurd2 charge ordering was identified as the parent compound of KxFe2-ySe2-z superconductor using scanning tunneling microscopy and spectroscopy. The superconductivity is induced in KFe2Se2 by either Se vacancies or interacting with the anti-ferromagnetic K2Fe4Se5 compound. Totally four phases were found to exist in KxFe2-ySe2-z: parent compound KFe2Se2, superconducting KFe2Se2 with surd2timessurd5 charge ordering, superconducting KFe2Se2-z with Se vacancies and insulating K2Fe4Se5 with surd5timessurd5 Fe vacancy order. The phase separation takes place at the mesoscopic scale under standard molecular beam epitaxy condition.
Using the ab initio FLAPW-GGA method we examine the electronic band structure, densities of states, and the Fermi surface topology for a very recently synthesized ThCr2Si2-type potassium intercalated iron selenide superconductor KxFe2Se2. We found that the electronic state of the stoichiometric KFe2Se2 is far from that of the isostructural iron pnictide superconductors. Thus the main factor responsible for experimentally observed superconductivity for this material is the deficiency of potassium, i.e. the hole doping effect. On the other hand, based on the results obtained, we conclude that the tuning of the electronic system of the new KxFe2Se2 superconductor in the presence of K vacancies is achieved by joint effect owing to structural relaxations and hole doping, where the structural factor is responsible for the modification of the band topology, whereas the doping level determines their filling.
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