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Condensed Matter > Superconductivity

Title: Designing Quaternary Hydrides with Potential High T$_c$ Superconductivity

Abstract: We propose three parent structures for designing quaternary hydrides of increasing complexity to optimize parameters correlated with high T$_c$ superconductivity. The first is a simple Pm$\overline{3}$m cell inspired by the FCC RH$_3$ structures (R = trivalent rare earths), which we show has moderately promising potential for high T$_c$ compounds. The second is an Fm$\overline{3}$m heterostructure inspired by our work on Lu$_8$H$_{23}$N that consistently produces metallic hydrogen sublattices, whose quantum interference with Lewis bases is designed to high DOS$_H$(E$_F$). Several examples are put forward that first-principles calculations confirm have hydrogen-dominant metal character, as well as strong network connectivity as measured with the Electron Localization Function (ELF). The third quaternary model structure allows for a more precise description of doping as well as symmetry breaking of octahedral hydrogen which improves the hydrogen network connectivity. These model structures/formulae predict compounds with high predicted T$_c$ and have enough flexibility to optimize for both T$_c$ and stability at low pressures.
Comments: 13 pages main, 12 pages SI. 9 figures main, 18 figures SI
Subjects: Superconductivity (cond-mat.supr-con); Materials Science (cond-mat.mtrl-sci)
Cite as: arXiv:2403.01688 [cond-mat.supr-con]
  (or arXiv:2403.01688v1 [cond-mat.supr-con] for this version)

Submission history

From: Adam Denchfield [view email]
[v1] Mon, 4 Mar 2024 02:44:24 GMT (32873kb,D)

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