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Physical Review BVolume 100, Issue 23, 16 December 2019, Article number 235123

Correlated electronic structure, orbital-dependent correlations, and Lifshitz transition in tetragonal FeS(Article)(Open Access)

  • Skornyakov, S.L.,
  • Leonov, I.
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  • aM. N. Miheev Institute of Metal Physics, Ural Branch, Russian Academy of Sciences, 18 S. Kovalevskaya Street, Yekaterinburg, 620137, Russian Federation
  • bUral Federal University, Yekaterinburg, 620002, Russian Federation
  • cMaterials Modeling and Development Laboratory, National University of Science and Technology, MISIS, Moscow, 119049, Russian Federation

Abstract

Iron-based binary chalcogenide superconductors FeSe and FeS have attracted much recent attention due to their complex orbital-selective correlations and Cooper pairing, offering the minimal model system holding the key properties to understanding the physics of high-Tc superconductors. Here, using density functional plus dynamical mean-field theory method with full self-consistency over the charge density, we study the effect of electronic correlations on the electronic structure, magnetic properties, orbital-dependent band renormalizations, and Fermi surface of the tetragonal phase of bulk FeS. We perform a direct structural optimization of the P4/nmm crystal structure of paramagnetic FeS, minimizing the total energy of FeS with respect to the lattice constant a and the internal coordinate zS of atom S. Our results show an anomalous sensitivity of the electronic structure and magnetic properties of FeS (intrinsic to all Fe-based chalcogenide and pnictide superconductors) to fine details of its crystal structure, e.g., to a small variation of the chalcogen coordinate zS. Upon expansion of the lattice volume (which can be realized, e.g., in FeS1-xSex and FeS1-xTex), we observe a remarkable change of the electronic structure of FeS which is associated with a complete reconstruction of the Fermi-surface topology (Lifshitz transition). This behavior is ascribed to a correlation-induced shift of the Van Hove singularity associated with the Fe xy and xz/yz orbitals at the M point across the Fermi level. The Lifshitz phase transition is accompanied by a significant growth of local magnetic moments and emergence of strong orbital-selective correlations. It is seen as a pronounced anomaly ("kink") in the total energies upon expansion of the lattice, associated with a remarkable enhancement of compressibility. This behavior is accompanied by an orbital-dependent formation of local moments, a crossover from itinerant to localized orbital-selective moment behavior of the Fe 3d electrons. While exhibiting weak effective mass enhancement of the Fe 3d states m∗/m∼1.3-1.4, correlation effects reveal a strong impact on a position of the Van Hove singularity originating from the Fe xz/yz and xy orbitals at the M point, implying a complex interplay between electronic correlations and band structure effects in FeS. Our results suggest a complex interplay between electronic correlations, magnetism, and lattice degrees of freedom in FeS. © 2019 American Physical Society.

Indexed keywords

Engineering controlled terms:ChalcogenidesCrystal atomic structureDegrees of freedom (mechanics)Density functional theoryElectronic structureFermi surfaceIron compoundsIron-based SuperconductorsMagnetic momentsMagnetic propertiesMean field theorySelenium compoundsSensitivity analysisStructural optimizationTellurium compounds
Engineering uncontrolled termsAnomalous sensitivityBand structure effectsDynamical mean-field theoryElectronic correlationFermi surface topologyHigh Tc superconductorsLocal magnetic momentsVan Hove singularities
Engineering main heading:Sulfur compounds

Funding details

Funding sponsor Funding number Acronym
Russian Foundation for Basic Research18-32-20076RFBR
Russian Science Foundation19-12-00012RSF
Total
  • 1

    Total energy calculations and analysis of magnetic correlations were performed with the support from the Russian Foundation for Basic Research according to the research Project No. 18-32-20076. The spectral functions, Fermi surface, and the spin correlator calculations were supported by the Russian Science Foundation (Project No. 19-12-00012). APPENDIX:

  • ISSN: 24699950
  • Source Type: Journal
  • Original language: English
  • DOI: 10.1103/PhysRevB.100.235123
  • Document Type: Article
  • Publisher: American Physical Society


© Copyright 2020 Elsevier B.V., All rights reserved.

Cited by 10 documents

Liu, Y. , Wang, A. , Du, Q.
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Coulomb correlations in a germanide iron-based superconductor: The example of YFe2Ge2
(2023) Physical Review B
Skornyakov, S.L. , Trifonov, I.O. , Anisimov, V.I.
Coulomb Correlations and Electronic Structure of CuCo2S4: a DFT + DMFT Study
(2023) JETP Letters
View details of all 10 citations
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