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Combined inelastic neutron scattering and ab initio lattice dynamics study of FeSi

Khan, Nazir 1; Krannich, Sven 2; Boll, Dominic 2; Heid, Rolf 1; Lamago, Daniel 2; Ivanov, A.; Voneshen, David; Weber, Frank ORCID iD icon 1
1 Institut für QuantenMaterialien und Technologien (IQMT), Karlsruher Institut für Technologie (KIT)
2 Institut für Festkörperphysik (IFP), Karlsruher Institut für Technologie (KIT)

Abstract (englisch):

The phonon renormalization across the semiconductor-to-metal crossover in FeSi is investigated by inelastic neutron scattering combined with ab initio lattice dynamical calculations. A significant part of reciprocal space with a particular focus on the 110−001 scattering plane is mapped by the time-of-flight inelastic neutron scattering data taken below and above the crossover. Individual momentum values are investigated in more detail as a function of temperature. The data reveal that the anomalous phonon softening upon metallization is not exclusive to the high symmetry R and Γ points. Several other phonon modes around the R point as well as the phonon modes at the M and X points of the Brillouin zone exhibit anomalous phonon softening with magnitudes comparable to that observed at the R point. The momentum dependence of the phonon softening is reproduced by the lattice dynamical calculation based on the density functional perturbation theory. We discuss our findings with respect to the nature of the semiconductor-to-metal crossover in FeSi, for which different microscopic origins have been proposed, i.e., lattice thermal disorder and electronic correlation effects.


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Originalveröffentlichung
DOI: 10.1103/PhysRevB.105.134304
Scopus
Zitationen: 4
Web of Science
Zitationen: 3
Dimensions
Zitationen: 4
Zugehörige Institution(en) am KIT Institut für Festkörperphysik (IFP)
Institut für QuantenMaterialien und Technologien (IQMT)
Publikationstyp Zeitschriftenaufsatz
Publikationsmonat/-jahr 04.2022
Sprache Englisch
Identifikator ISSN: 2469-9950, 2469-9969
KITopen-ID: 1000145793
HGF-Programm 47.11.02 (POF IV, LK 01) Emergent Quantum Phenomena
Erschienen in Physical Review B
Verlag American Physical Society (APS)
Band 105
Heft 13
Seiten Artkl.Nr.: 134304
Vorab online veröffentlicht am 29.04.2022
Nachgewiesen in Scopus
Web of Science
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