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Electronic Structure and Core Spectroscopy of Scandium Fluoride Polymorphs
- Microscopic knowledge of the structural, energetic, and electronic properties of scandium fluoride is still incomplete despite the relevance of this material as an intermediate for the manufacturing of Al−Sc alloys. In a work based on first-principles calculations and X-ray spectroscopy, we assess the stability and electronic structure of six computationally predicted ScF3 polymorphs, two of which correspond to experimentally resolved single-crystal phases. In the theoretical analysis based on density functional theory (DFT), we identify similarities among the polymorphs based on their formation energies, chargedensity distribution, and electronic properties (band gaps and density of states). We find striking analogies between the results obtained for the ow- and high-temperature phases of the material, indirectly confirming that the transition occurring between them mainly consists of a rigid rotation of the lattice. With this knowledge, we examine the X-ray absorption spectra fromMicroscopic knowledge of the structural, energetic, and electronic properties of scandium fluoride is still incomplete despite the relevance of this material as an intermediate for the manufacturing of Al−Sc alloys. In a work based on first-principles calculations and X-ray spectroscopy, we assess the stability and electronic structure of six computationally predicted ScF3 polymorphs, two of which correspond to experimentally resolved single-crystal phases. In the theoretical analysis based on density functional theory (DFT), we identify similarities among the polymorphs based on their formation energies, chargedensity distribution, and electronic properties (band gaps and density of states). We find striking analogies between the results obtained for the ow- and high-temperature phases of the material, indirectly confirming that the transition occurring between them mainly consists of a rigid rotation of the lattice. With this knowledge, we examine the X-ray absorption spectra from the Sc and F K-edge contrasting firstprinciples results obtained from the solution of the Bethe−Salpeter equation on top of all-electron DFT with high-energy-resolution fluorescence detection measurements. Analysis of the computational results sheds light on the electronic origin of the absorption maxima and provides information on the prominent excitonic effects that characterize all spectra. A comparison with measurements confirms that the sample is mainly composed of the high- and low-temperature polymorphs of ScF3. However, some fine details in the experimental results suggest that the probed powder sample may contain defects and/or residual traces of metastable polymorphs.…
Autor*innen: | F. Machado Ferreira de Araujo, D. Duarte-Ruiz, H.-D. Saßnick, Marie C. Gentzmann, T. Huthwelker, C. Cocchi |
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Dokumenttyp: | Zeitschriftenartikel |
Veröffentlichungsform: | Verlagsliteratur |
Sprache: | Englisch |
Titel des übergeordneten Werkes (Englisch): | Inorganic Chemistry |
Jahr der Erstveröffentlichung: | 2023 |
Organisationseinheit der BAM: | 4 Material und Umwelt |
4 Material und Umwelt / 4.4 Thermochemische Reststoffbehandlung und Wertstoffrückgewinnung | |
Veröffentlichende Institution: | Bundesanstalt für Materialforschung und -prüfung (BAM) |
Verlag: | ACS Publications |
Verlagsort: | Washington DC |
Jahrgang/Band: | 62 |
Ausgabe/Heft: | 10 |
Erste Seite: | 4238 |
Letzte Seite: | 4247 |
DDC-Klassifikation: | Naturwissenschaften und Mathematik / Chemie / Analytische Chemie |
Freie Schlagwörter: | Scandium; X-ray spectroscopy |
Themenfelder/Aktivitätsfelder der BAM: | Chemie und Prozesstechnik |
DOI: | 10.1021/acs.inorgchem.2c04357 |
URN: | urn:nbn:de:kobv:b43-570727 |
ISSN: | 0020-1669 |
Verfügbarkeit des Dokuments: | Datei für die Öffentlichkeit verfügbar ("Open Access") |
Lizenz (Deutsch): | Creative Commons - CC BY - Namensnennung 4.0 International |
Datum der Freischaltung: | 02.03.2023 |
Referierte Publikation: | Ja |
Datum der Eintragung als referierte Publikation: | 13.03.2023 |
Schriftenreihen ohne Nummerierung: | Wissenschaftliche Artikel der BAM |