Signatures of topotactic hydrogen in nickelate superconductors
Liang Si, Paul Worm, Karsten Held
TL;DR
This paper investigates the role of topotactic hydrogen in nickelate superconductors using density-functional theory, identifying a phonon mode as a potential indicator and analyzing charge redistribution around impurities.
Contribution
It introduces a theoretical approach to detect topotactic hydrogen in nickelates and explores its impact on superconductivity.
Findings
Identification of a specific phonon mode linked to topotactic hydrogen
Charge redistribution patterns around oxygen and hydrogen impurities analyzed
Provides a method to detect topotactic hydrogen in nickelates
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, identify a phonon mode as a possible indication for topotactic hydrogen and discuss the charge redistribution patterns around oxygen and hydrogen impurities.
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Taxonomy
TopicsPhysics of Superconductivity and Magnetism · Magnetic and transport properties of perovskites and related materials · Electronic and Structural Properties of Oxides