Identifying the Origins of Vacancies in the Crystal Structures of Rock Salt-type Chalcogenide Superconductors.
Journal
ACS omega
ISSN: 2470-1343
Titre abrégé: ACS Omega
Pays: United States
ID NLM: 101691658
Informations de publication
Date de publication:
24 Sep 2019
24 Sep 2019
Historique:
received:
28
07
2019
accepted:
30
08
2019
entrez:
2
10
2019
pubmed:
2
10
2019
medline:
2
10
2019
Statut:
epublish
Résumé
The tailored (computational) design of materials addressing future challenges requires a thorough understanding of their electronic structures. This becomes very apparent for a given material existing in a certain homogeneity range, as its particular composition influences its electronic structure and, eventually, its physical properties. This led us to explore the influence and, furthermore, the origin of vacancies in the crystal structures of rock salt-type superconductors by means of quantum-chemical techniques. In doing so, we examined the vibrational properties, electronic band structures, and nature of bonding for a series of superconducting transition-metal sulfides, i.e., MS (M = Sc, Y, Zr, Lu), which were identified to exist over certain homogeneity ranges. The outcome of our research indicates that the subtle competing interplay between two electronically unfavorable situations at the Fermi levels, i.e., the occupations of flat bands and the populations of antibonding states, appears to control the presence of vacancies in the crystal structures of the sulfides.
Identifiants
pubmed: 31572875
doi: 10.1021/acsomega.9b02368
pmc: PMC6761743
doi:
Types de publication
Journal Article
Langues
eng
Pagination
15721-15728Informations de copyright
Copyright © 2019 American Chemical Society.
Déclaration de conflit d'intérêts
The authors declare no competing financial interest.
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