Fingerprints of Topotactic Hydrogen in Nickelate Superconductors

Si, Liang; Worm, Paul; Held, Karsten

doi:10.3390/cryst12050656

Datensatz Zitierlink:

http://hdl.handle.net/20.500.12708/139901

Titel:

Fingerprints of Topotactic Hydrogen in Nickelate Superconductors

Zitat:

Si, L., Worm, P., & Held, K. (2022). Fingerprints of Topotactic Hydrogen in Nickelate Superconductors. Crystals, 12(5), Article 656. https://doi.org/10.3390/cryst12050656

Verlags-DOI:

10.3390/cryst12050656

CatalogPlus:

AC17604354

Publikationstyp:

Artikel - Forschungsartikel

Sprache:

Englisch

Autor_innen:

Si, Liang
Worm, Paul
Held, Karsten

Organisationseinheit:

E138-01 - Forschungsbereich Computational Materials Science

Zeitschrift:

Crystals

ISSN:

2073-4352

Datum (veröffentlicht):

4-Mai-2022

Umfang:

Verlag:

MDPI

Peer Reviewed:

Keywords:

nickelates; strongly correlated electron systems; superconductivity

Abstract:

Superconductivity has entered the nickel age marked by enormous experimental and theoretical efforts. Notwithstanding, synthesizing nickelate superconductors remains extremely challenging, not least due to incomplete oxygen reduction and topotactic hydrogen. Here, we present density-functional theory calculations for nickelate superconductors with additional topotactic hydrogen or oxygen, namely La1−𝑥Sr𝑥NiO2H𝛿 and LaNiO2+𝛿. We identify a phonon mode as a possible indication for topotactic hydrogen and discuss the charge redistribution patterns around oxygen and hydrogen impurities.

Forschungsinfrastruktur:

Vienna Scientific Cluster

Projekttitel:

elektronische Korrelationen auf dem 3-Teilchen-Niveau: P 32044-N32 (Fonds zur Förderung der wissenschaftlichen Forschung (FWF))

Forschungsschwerpunkte:

Quantum Many-body Systems Physics: 20%
Computational Materials Science: 80%

Wissenschaftszweig:

1030 - Physik, Astronomie: 100%

Lizenz:

CC BY 4.0