Consecutive Peierls distortions and high-pressure phase transitions in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>YH</mml:mtext></mml:mrow><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>

Yao, Yansun; Klug, D. D.

doi:10.1103/physrevb.81.140104

Cited by 24 publications

(20 citation statements)

References 30 publications

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“…1 b and Supplementary Note 2 ), which were obtained concomitantly with the XAFS measurements, confirm the previously reported hcp → fcc phase transition with an intermediate state between 8 and 20 GPa 14 , 19 , 20 . In addition, the Raman data (see Supplementary Note 3 ) can be interpreted as the appearance of intermediate C 2/ m -type structure in the range 20–40 GPa attributed to the consecutive Peierls distortions 21 in accordance with the theoretical prediction 43 .…”

Section: Resultssupporting

confidence: 76%

“…In addition, the analysis of partial densities of states (DOS) indicates that the shoulder located at the absorption edge ~17040 eV can be ascribed to the transition to the hybridized state composed of p (Y) and d (Y) orbitals. Upon compression, the ionicity of YH 3 is decreased and a significant amount of electronic charge is transferred back to the Y atoms 43 .…”

Section: Resultsmentioning

confidence: 99%

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

et al. 2021

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The discovery of superconductivity above 250 K at high pressure in LaH10 and the prediction of overcoming the room temperature threshold for superconductivity in YH10 urge for a better understanding of hydrogen interaction mechanisms with the heavy atom sublattice in metal hydrides under high pressure at the atomic scale. Here we use locally sensitive X-ray absorption fine structure spectroscopy (XAFS) to get insight into the nature of phase transitions and the rearrangements of local electronic and crystal structure in archetypal metal hydride YH3 under pressure up to 180 GPa. The combination of the experimental methods allowed us to implement a multiscale length study of YH3: XAFS (short-range), Raman scattering (medium-range) and XRD (long-range). XANES data evidence a strong effect of hydrogen on the density of 4d yttrium states that increases with pressure and EXAFS data evidence a strong anharmonicity, manifested as yttrium atom vibrations in a double-well potential.

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Section: Resultssupporting

confidence: 76%

Section: Resultsmentioning

confidence: 99%

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

et al. 2021

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“…Theoretical calculations have also been undertaken to predict the structure of YH 3 at pressures where experimental data is not available. 100,101 Even though the estimated Debye temperature for a Cmcm phase at 225 GPa was high, the DOS at E F suggested that the predicted phase would be superconducting only at low temperatures. 100 Recently, YH 3 compounds with the P 2 1 /m and I4/mmm spacegroups were predicted to be stable, and their T c values were estimated as being 19 K and 9 K at 200 GPa, respectively.…”

Section: Group 3: Scandium Yttrium Lanthanummentioning

confidence: 99%

The Search for Superconductivity in High Pressure Hydrides

Zarifi

Terpstra

et al. 2019

Reference Module in Chemistry, Molecular Sciences and Chemical Engineering

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The computational and experimental exploration of the phase diagrams of binary hydrides under high pressure has uncovered phases with novel stoichiometries and structures, some which are superconducting at quite high temperatures. Herein we review the plethora of studies that have been undertaken in the last decade on the main group and transition metal hydrides, as well as a few of the rare earth hydrides at pressures attainable in diamond anvil cells. The aggregate of data shows that the propensity for superconductivity is dependent upon the species used to "dope" hydrogen, with some of the highest values obtained for elements that belong to the alkaline and rare earth, or the pnictogen and chalcogen families.

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“…However, there are many known AH 3 -type compounds, for example, YH 3 55 and the predicted low-and high-pressure structures Cmcm, P 6 3 /mmc, and C2/m YH 3 , 54 and P m-3m for Si 2 H 6 . 56 Among these structures, the F m-3m and P 6 3 /mmc structures can actually be obtained by placing H atoms in all the T and O sites of an fcc and hcp niobium lattices, respectively [see Figs.…”

Section: Nbhmentioning

confidence: 99%

Theoretical study of the ground-state structures and properties of niobium hydrides under pressure

et al. 2013

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As part of a search for enhanced superconductivity, we explore theoretically the ground-state structures and properties of some hydrides of niobium over a range of pressures and particularly those with significant hydrogen content. A primary motivation originates with the observation that under normal conditions niobium is the element with the highest superconducting transition temperature (T c ), and moreover some of its compounds are metals again with very high T c 's. Accordingly, combinations of niobium with hydrogen, with its high dynamic energy scale, are also of considerable interest. This is reinforced further by the suggestion that close to its insulator-metal transition, hydrogen may be induced to enter the metallic state somewhat prematurely by the addition of a relatively small concentration of a suitable transition metal. Here, the methods used correctly reproduce some ground-state structures of niobium hydrides at even higher concentrations of niobium. Interestingly, the particular stoichiometries represented by NbH 4 and NbH 6 are stabilized at fairly low pressures when proton zero-point energies are included. While no paired H 2 units are found in any of the hydrides we have studied up to 400 GPa, we do find complex and interesting networks of hydrogens around the niobiums in high-pressure NbH 6 . The Nb-Nb separations in NbH n are consistently larger than those found in Nb metal at the respective pressures. The structures found in the ground states of the high hydrides, many of them metallic, suggest that the coordination number of hydrogens around each niobium atom grows approximately as 4n in NbH n (n = 1-4), and is as high as 20 in NbH 6 . NbH 4 is found to be a plausible candidate to become a superconductor at high pressure, with an estimated T c ∼ 38 K at 300 GPa.

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Consecutive Peierls distortions and high-pressure phase transitions inYH3

Cited by 24 publications

References 30 publications

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

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

The Search for Superconductivity in High Pressure Hydrides

Theoretical study of the ground-state structures and properties of niobium hydrides under pressure

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