Effective doping and suppression of Fermi surface reconstruction via Fe vacancy disorder in KxFe2-ySe2

Abstract

We investigate the effect of disordered vacancies on the normal-state electronic structure of the newly discovered alkali-intercalated iron selenide superconductors. To this end we use a recently developed Wannier function based method to calculate from first principles the configuration-averaged spectral function <A(k,w)> of K0.8Fe1.6Se2 with disordered Fe and K vacancies. We find that the disorder can suppress the expected Fermi surface reconstruction without completely destroying the Fermi surface. More interestingly, the disorder effect raises the chemical potential significantly, giving enlarged electron pockets almost identical to highly doped KFe2Se2, without adding carriers to the system.

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• Influence of microstructure on superconductivity in K${}_x$Fe${}_{2-y}$Se${}_2$ and evidence for a new parent phase K${}_2$Fe${}_7$Se${}_8$
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• Structure, magnetic order and excitations in the 245 family of Fe-based superconductors
• Fe-vacancy order and superconductivity in PbO-type tetragonal β-Fe1-xSe
• Extreme anisotropy and anomalous transport properties of heavily electron doped Lix(NH3)yFe2Se2 single crystals
• Do Se vacancies electron dope monolayer FeSe?
• Spin fluctuations and superconductivity in KxFe{2-y}Se2
• Ab initio downfolding study of the iron-based ladder superconductor BaFe${}_2$S${}_3$
• A general group theoretical method to unfold band structures and its application
• Enhancement of Transition Temperature in FexSe0.5Te0.5 Film via Iron Vacancies
• How disorder affects the Berry-phase anomalous Hall conductivity: the view from k space
• Understanding doping, vacancy, lattice stability and superconductivity in KxFe2-ySe2
• Effects of disordered Ru substitution in BaFe${}_2$As${}_2$: Realization of superdiffusion mechanism in real materials
• Systematic Quantum Cluster Typical Medium Method For the Study of Localization in Strongly Disordered Electronic Systems
• Quantum Unfolding: A program for unfolding electronic energy bands of materials
• Study of multiband disordered systems using the typical medium dynamical cluster approximation
• Formation and observation of a quasi-two-dimensional $d_{xy}$ electron liquid in epitaxially stabilized Sr${}_{2-x}$La${}_x$TiO${}_4$ thin films
• Tunable Fe-vacancy disorder-order transition in FeSe thin films
• First-Principle Wannier function analysis of the electronic structure of PdTe: Weaker magnetism and superconductivity
• On the Nature of Localization in Ti doped Si
• Unfolding the electronic structure of Ca${}_{10}$(Fe${}_{1-x}$Pt${}_x$As)${}_{10}$(Pt${}_n$As${}_8$)
• Insulating and metallic spin glass in K${}_x$Fe${}_{2-\delta -y}$Ni${}_y$Se${}_2$ (0.06 $\le$ $y$ $\le$ 1.44) single crystals
• Charge doping versus impurity scattering in chemically substituted iron-pnictides
• Electronic structure of vacancy-ordered iron-selenide K${}_{0.5}$Fe${}_{1.75}$Se${}_2$
• Superconductivity at the vacancy disorder boundary in K${}_x$Fe${}_{2-y}$Se${}_2$
• Sustained phase separation and spin glass in Co-doped K${}_x$Fe${}_{2-y}$Se${}_2$ single crystals
• Fermi surface evolution and checker-board block-spin antiferromagnetism in $A_x$Fe${}_{2-y}$Se${}_2$
• Atomic-scale analysis of disorder by similarity learning from tunneling spectroscopy
• Fe-vacancy ordered Fe4Se5: The insulating parent phase of FeSe superconductor