Local electronic structure rearrangements and strong anharmonicity in YH3 under pressures up to 180 GPa

Purans, Juris; Менушенков, А. П.; Besedin, S. P.; Иванов, А. А.; Minkov, Vasily S.; Pudza, Inga; Kuzmin, Alexei; Klementiev, Konstantin; Pascarelli, S.; Mathon, O.; Rosa, Angelika Dorothea; Irifune, Tetsuo; Eremets, M. I.

doi:10.1038/s41467-021-21991-x

Cited by 25 publications

(11 citation statements)

References 62 publications

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“…[41][42][43][44][45][46] Meanwhile, yttrium (Y), as a member of rare earth elements family, possesses more electrons and can enhance the stability of YÀ P compounds. Notably, some studies have unveiled elemental Y solid and Y-bearing binary compounds can yield superconductivity, such as superhydrides, [47][48][49][50][51] and carbides, [52][53][54] oxides, [55] and sulfides [56] of yttrium. Heretofore, only a few stoichiometries are systematically studied in the YÀ P system.…”

Section: Introductionmentioning

confidence: 99%

Emerging Yttrium Phosphides with Tetrahedron Phosphorus and Superconductivity under High Pressures

Zhao

Yang

et al. 2021

Chemistry A European J

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Metal phosphides have triggered growing interest for their exotic structures and striking properties. Hence, within advanced structure search and first-principle calculations, several unprecedented YÀ P compounds (e. g., Y 3 P, Y 2 P, Y 3 P 2 , Y 2 P 3 , YP 2 , and YP 3 ) were identified under compression. Interestingly, as phosphorus content increases, P atoms exhibit diverse behaviors corresponding to standalone anion, dumbbell, zigzag chain, planar sheet, crossing chain-like network, buckled layer, three-dimensional framework, and wrinkled layer. Particularly, Fd-3m YP 2 can be viewed as assemblage of diamond-like Y structure and rare vertex-sharing tetrahedral P 4 units. Impressively, electron-phonon coupling (EPC) calculations elucidate that Pm-3m Y 3 P possesses the highest superconducting critical temperature T c of 10.2 K among binary transition metal phosphides. Remarkably, the EPC of Pm-3m Y 3 P mainly arises from the contribution of low-frequency soft phonon modes, whereas midfrequency phonon modes of Fd-3m YP 2 dominate. These results strengthen knowledge of metal phosphides and pave a way for seeking superconductive transition metal phosphides.

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Section: Introductionmentioning

confidence: 99%

Emerging Yttrium Phosphides with Tetrahedron Phosphorus and Superconductivity under High Pressures

Zhao

Yang

et al. 2021

Chemistry A European J

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“…In a more quantitative manner, this is reflected in the value of the I Ov /I F2g ratio, the latter being a descriptor of the O v abundance. In particular, the I Ov /IF 2g ratio equals 0.68 and 3.2 in the cases of Ru/CePrO and Ru/HEO catalysts, respectively, demonstrating the abundance of O v in the HEO lattice (bulk) and in the medium range that is probed by Raman scattering effects . Additionally, the Raman band at 1100 cm –1 corresponding to the Ru–O–Ce bond environment demonstrates strong metal–support interactions (SMSI); this band is sharp (higher signal-to-noise ratio) in the case of quinary HEO-based catalyst compared to the binary CePrO-supported one.…”

Section: Resultsmentioning

confidence: 94%

“…In particular, the I Ov /IF 2g ratio equals 0.68 and 3.2 in the cases of Ru/CePrO and Ru/HEO catalysts, respectively, demonstrating the abundance of O v in the HEO lattice (bulk) and in the medium range that is probed by Raman scattering effects. 51 Additionally, the Raman band at 1100 cm −1 corresponding to the Ru−O−Ce bond environment demonstrates strong metal−support interactions (SMSI); this band is sharp (higher signal-to-noise ratio) in the case of quinary HEO-based catalyst compared to the binary CePrO-supported one. The presence of Ru−O−Ce species is a critical factor for the Ru dispersion, as this has been assessed through H 2 chemisorption studies (Figure 3F), and catalytic activity as it will be discussed later.…”

Section: Evolution Of Oxygen Vacant Sitesmentioning

confidence: 99%

Evolution of Oxygen Vacancy Sites in Ceria-Based High-Entropy Oxides and Their Role in N₂ Activation

Elmutasim,

Hussien,

Sharan

et al. 2024

ACS Appl. Mater. Interfaces

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In this work, a relatively new class of materials, rare earth (RE) based high entropy oxides (HEO) are discussed in terms of the evolution of the oxygen vacant sites (O v ) content in their structure as the composition changes from binary to HEO using both experimental and computational tools; the composition of HEO under focus is the CeLaPrSmGdO due to the importance of ceriarelated (fluorite) materials to catalysis. To unveil key features of quinary HEO structure, ceria-based binary CePrO and CeLaO compositions as well as SiO 2 , the latter as representative nonreducible oxide, were used and compared as supports for Ru (6 wt % loading). The role of the O v in the HEO is highlighted for the ammonia production with particular emphasis on the N 2 dissociation step (N 2(ads) → N ads ) over a HEO; the latter step is considered the rate controlling one in the ammonia production. Density functional theory (DFT) calculations and 18 O 2 transient isotopic experiments were used to probe the energy of formation, the population, and the easiness of formation for the O v at 650 and 800 °C, whereas Synchrotron EXAFS, Raman, EPR, and XPS probed the Ce−O chemical environment at different length scales. In particular, it was found that the particular HEO composition eases the O v formation in bulk, in medium (Raman), and in short (localized) order (EPR); more O v population was found on the surface of the HEO compared to the binary reference oxide (CePrO). Additionally, HEO gives rise to smaller and less sharp faceted Ru particles, yet in stronger interaction with the HEO support and abundance of Ru−O−Ce entities (Raman and XPS). Ammonia production reaction at 400 °C and in the 10−50 bar range was performed over Ru/HEO, Ru/CePrO, Ru/CeLaO, and Ru/SiO 2 catalysts; the Ru/HEO had superior performance at 10 bar compared to the rest of catalysts. The best performing Ru/HEO catalyst was activated under different temperatures (650 vs 800 °C) so to adjust the O v population with the lower temperature maintaining better performance for the catalyst. DFT calculations showed that the HEO active site for N adsorption involves the O v site adjacent to the adsorption event.

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“…This work opens new perspectives to develop new quantum complex materials including Majorana fermions [85] which open new venues to quantum devices. Experimental advance in yttrium hydrides superconductors [86] has shown notable departures of the superconducting properties from the conventional Migdal, Eliashberg and BCS theories [87], which indicate the presence of an additional mechanism of superconductivity which is identified here as the contact exchange interaction in the Fano resonances.…”

mentioning

confidence: 90%

Room temperature superconductivity dome at a Fano resonance in superlattices of wires

Mazziotti

Jarlborg

Bianconi

et al. 2021

EPL

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Recently room temperature superconductivity with degrees Celsius has been discovered in a pressurized complex ternary hydride, CSH x , which is a carbon- and hydrogen-doped H3S alloy. The nanoscale structure of H3S is a particular realization of the 1993 patent claim of superlattice of quantum wires for room temperature superconductors and the maximum T C occurs at the top of a superconducting dome. Here we focus on the electronic structure of materials showing nanoscale heterostructures at the atomic limit made of a superlattice of quantum wires like hole-doped cuprate perovskites, and organics focusing on A15 intermetallics and pressurized hydrides. We provide a perspective of the theory of room temperature multigap superconductivity in heterogeneous materials tuned at a shape resonance or Fano resonance in the superconducting gaps near a Lifshitz transition focusing on H3S where the maximum T C occurs where the multiband metal is tuned by pressure near a Lifshitz transition. Here the superconductivity dome of T C vs. pressure is driven by both electron-phonon coupling and contact exchange interaction. We show that the T C amplification up to room temperature is driven by the Fano resonance between a superconducting gap in the anti-adiabatic regime and other gaps in the adiabatic regime. In these cases the T C amplification via contact exchange interaction is the missing term in conventional multiband BCS and anisotropic Migdal-Eliashberg theories including only Cooper pairing.

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Local electronic structure rearrangements and strong anharmonicity in YH3 under pressures up to 180 GPa

Cited by 25 publications

References 62 publications

Emerging Yttrium Phosphides with Tetrahedron Phosphorus and Superconductivity under High Pressures

Emerging Yttrium Phosphides with Tetrahedron Phosphorus and Superconductivity under High Pressures

Evolution of Oxygen Vacancy Sites in Ceria-Based High-Entropy Oxides and Their Role in N₂ Activation

Room temperature superconductivity dome at a Fano resonance in superlattices of wires

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Local electronic structure rearrangements and strong anharmonicity in YH3 under pressures up to 180 GPa

Cited by 25 publications

References 62 publications

Emerging Yttrium Phosphides with Tetrahedron Phosphorus and Superconductivity under High Pressures

Emerging Yttrium Phosphides with Tetrahedron Phosphorus and Superconductivity under High Pressures

Evolution of Oxygen Vacancy Sites in Ceria-Based High-Entropy Oxides and Their Role in N2 Activation

Room temperature superconductivity dome at a Fano resonance in superlattices of wires

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Evolution of Oxygen Vacancy Sites in Ceria-Based High-Entropy Oxides and Their Role in N₂ Activation