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  Band structures of (NbSe4)3I and (TaSe4)3I: Reconciling transport, optics, and angle-resolved photoemission spectroscopy

Sánchez-Ramírez, I., G. Vergniory, M., Felser, C., & De Juan, F. (2023). Band structures of (NbSe4)3I and (TaSe4)3I: Reconciling transport, optics, and angle-resolved photoemission spectroscopy. Physical Review B, 107(20): 205109, pp. 1-9. doi:10.1103/PhysRevB.107.205109.

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Sánchez-Ramírez, I.1, Autor
G. Vergniory, Maia2, Autor           
Felser, Claudia3, Autor           
De Juan, F.1, Autor
Affiliations:
1External Organizations, ou_persistent22              
2Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863425              
3Claudia Felser, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863429              

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 Zusammenfassung: Among the quasi-one-dimensional transition metal tetrachalcogenides (MSe4)nI (M=Nb,Ta), the n=3 compounds are the only ones not displaying charge density waves. Instead, they show structural transitions with puzzling transport behavior. They are semiconductors at the lowest temperatures, but their transport gaps are significantly smaller than those inferred from angle-resolved photoemission spectroscopy (ARPES) and optical conductivity. Recently, a metallic polytype of (TaSe4)3I has been found with ferromagnetism and superconductivity coexisting at low temperature, in contrast to previous reports. In this work we present detailed ab initio and tight-binding band-structure calculations for the different (MSe4)3I reported structures. We obtain good agreement with the observed transport gaps, and explain how ARPES and optics experiments effectively probe a gap between different bands due to an approximate translation symmetry, solving the controversy. Finally, we show how small extrinsic hole doping can tune the Fermi level through a Van Hove singularity in (TaSe4)3I and discuss the implications for magnetism and superconductivity. © 2023 American Physical Society.

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Sprache(n): eng - English
 Datum: 2023-05-052023-05-05
 Publikationsstatus: Erschienen
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 Identifikatoren: DOI: 10.1103/PhysRevB.107.205109
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Titel: Physical Review B
  Kurztitel : Phys. Rev. B
Genre der Quelle: Zeitschrift
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Ort, Verlag, Ausgabe: Woodbury, NY : American Physical Society
Seiten: - Band / Heft: 107 (20) Artikelnummer: 205109 Start- / Endseite: 1 - 9 Identifikator: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008