Electronic Structure of NaFeAs Superconductor: LDA + DMFT Calculations Compared with ARPES Experiment

Некрасов, И. А.; Павлов, Н. С.; Sadovskiǐ, M. V.

doi:10.1007/s10948-016-3377-6

Cited by 6 publications

(4 citation statements)

References 40 publications

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“…This differs intercalated iron chalcogenide superconductors from iron pnictides. To illustrate that we present here comparison of LDA and LDA+DMFT Fermi surfaces for typical iron pnictide compound NaFeAs (not reported in our previous work [28]). In Fig.…”

Section: Resultsmentioning

confidence: 96%

Hidden Fermi surface in K$_x$Fe$_{2-y}$Se$_2$: LDA+DMFT study

Nekrasov,

Pavlov

2019

Preprint

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In this paper we provide theoretical LDA+DMFT support of recent ARPES experimental observation of the so called hidden hole like band and corresponding hidden Fermi surface sheet near Γ-point in the K0.62Fe1.7Se2 compound. To some extent this is a solution to the long-standing riddle of Fermi surface absence around Γ-point in the KxFe2−ySe2 class of iron chalcogenide superconductors. In accordance with the experimental data Fermi surface was found near the Γ-point within LDA+DMFT calculations. Based on the LDA+DMFT analysis in this paper it is shown that the largest of the experimental Fermi surface sheets is actually formed by a hybrid Fe-3d(xy, xz, yz) quasiparticle band. It is also shown that the Fermi surface is not a simple circle as DFT-LDA predicts, but has (according to the LDA+DMFT) a more complicated "propeller"-like structure due to correlations and multiorbital nature of the KxFe2−ySe2 materials. While the smallest experimental Fermi surface around Γ-point is in some sense fictitious, since it is formed by the summation of the intensities of the spectral function associated with "propeller" loupes and is not connected to any of quasiparticle bands.

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Section: Resultsmentioning

confidence: 96%

Hidden Fermi surface in K$_x$Fe$_{2-y}$Se$_2$: LDA+DMFT study

Nekrasov,

Pavlov

2019

Preprint

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“…[17,24] and references therein, as well as discussion in Ref. [25] in the context of NaFeAs compound).…”

Section: Fese/sto Systemmentioning

confidence: 96%

“…[16]. Actually, the ARPES signal from E band can be weakened because of sizable Fe-3d xy contribution [17,24,25] and thus might be indistinguishable from D band. Also one can imagine that for stronger band renormalization the E band becomes more flat and might merge with D band.…”

Section: Fese/sto Systemmentioning

confidence: 99%

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On the origin of the shallow and “replica” bands in FeSe monolayer superconductors, "Письма в Журнал экспериментальной и теоретической физики"

Некрасов¹,

Павлов²,

Sadovskiǐ

2017

Письма в Журнал экспериментальной и теоретической физики

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We compare electronic structures of single FeSe layer films on SrTiO3 substrate (FeSe/STO) and KxFe2−ySe2 superconductors obtained from extensive LDA and LDA+DMFT calculations with the results of ARPES experiments. It is demonstrated that correlation effects on Fe-3d states are sufficient in principle to explain the formation of the shallow electron-like bands at the M(X)-point. However, in FeSe/STO these effects alone are apparently insufficient for the simultaneous elimination of the hole-like Fermi surface around the Γ-point which is not observed in ARPES experiments. Detailed comparison of ARPES detected and calculated quasiparticle bands shows reasonable agreement between theory and experiment. Analysis of the bands with respect to their origin and orbital composition shows, that for FeSe/STO system the experimentally observed "replica" quasiparticle band at the M-point (usually attributed to forward scattering interactions with optical phonons in SrTiO3 substrate) can be reasonably understood just as the LDA calculated Fe-3dxy band, renormalized by electronic correlations. The only manifestation of the substrate reduces to lifting the degeneracy between Fe-3dxz and Fe-3dyz bands in the vicinity of M-point. For the case of KxFe2−ySe2 most bands observed in ARPES can also be understood as correlation renormalized Fe-3d LDA calculated bands, with overall semi-quantitative agreement with LDA+DMFT calculations.

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