Fingerprints of Topotactic Hydrogen in Nickelate Superconductors

Si, Liang; Worm, Paul; Held, Karsten

doi:10.3390/cryst12050656

Record link:

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

Title:

Fingerprints of Topotactic Hydrogen in Nickelate Superconductors

Citation:

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

Publisher DOI:

10.3390/cryst12050656

CatalogPlus:

AC17604354

Publication Type:

Article - Original Research Article

Language:

English

Authors:

Si, Liang
Worm, Paul
Held, Karsten

Organisational Unit:

E138-01 - Forschungsbereich Computational Materials Science

Journal:

Crystals

ISSN:

2073-4352

Date (published):

4-May-2022

Number of Pages:

Publisher:

MDPI

Peer reviewed:

Yes

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.

Research facilities:

Vienna Scientific Cluster

Project title:

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

Research Areas:

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

Science Branch:

1030 - Physik, Astronomie: 100%

License:

CC BY 4.0