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  Ab initio study of the structural response to magnetic disorder and van der Waals interactions in FeSe

Lochner, F., Eremin, I. M., Hickel, T., & Neugebauer, J. (2021). Ab initio study of the structural response to magnetic disorder and van der Waals interactions in FeSe. Physical Review B, 103(5): 054506. doi:10.1103/PhysRevB.103.054506.

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Lochner, Felix1, 2, Author           
Eremin, Ilya M.2, Author           
Hickel, Tilmann1, Author           
Neugebauer, Jörg3, Author           
Affiliations:
1Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863341              
2Institut für Theoretische Physic III, Ruhr-Universität Bochum, D-44801 Bochum, Germany, ou_persistent22              
3Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              

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Free keywords: Calculations; Density functional theory; Electronic structure; Inorganic compounds; Iron compounds; Magnetism; Selenium compounds; Tellurium compounds; Van der Waals forces, Electronic dispersions; Magnetic coupling effect; Pairing interactions; Structural response; Superconducting gaps; Three dimensional effect; Unconventional superconductors; Van Der Waals interactions, Iron-based Superconductors
 Abstract: The electronic structure in unconventional superconductors holds a key to understanding the momentum-dependent pairing interactions and the resulting superconducting gap function. In superconducting Fe-based chalcogenides, there have been controversial results regarding the importance of the kz dependence of the electronic dispersion, the gap structure, and the pairing mechanisms. Here, we use density functional theory to investigate the underlying structural properties in combination with a sophisticated real-space treatment of magnetic disorder for the prototype system FeSe. Our calculations demonstrate that interlayer and intralayer interactions need to be considered and that charge-driven van der Waals interactions between Se atoms instead of magnetic coupling effects drive the interlayer binding. The methodological advances and physical insights are important for upcoming investigations of the three-dimensional effects, including nontrivial topology, of FeSe1-xTex and FeSe1-xSx systems. © 2021 American Physical Society.

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Language(s): eng - English
 Dates: 2021-02-152021
 Publication Status: Published in print
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 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevB.103.054506
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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 103 (5) Sequence Number: 054506 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008