High-Pressure Synthesis of Magnetic Neodymium Polyhydrides

Zhou, Di; Semenok, Dmitrii V.; Xie, Hailiang; Huang, Xiaoli; Duan, Defang; Aperis, Alex; Oppeneer, Peter M.; Galasso, Michele; Kartsev, Alexey; Kvashnin, Alexander G.; Oganov, Artem R.; Cui, Tian

doi:10.1021/jacs.9b10439

Cited by 76 publications

(75 citation statements)

References 71 publications

(133 reference statements)

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“…Instead, in agreement with Ref. [16], we find that PrH 9 also adopts a P 6 3 /mmc structure, found experimentally in NdH 9 [36], ThH 9 [37] and for CeH 9 [22,38]. However, Ref.…”

supporting

confidence: 92%

Praseodymium polyhydrides synthesized at high temperatures and pressures

et al. 2019

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Rare earth element polyhydrides have been predicted to exhibit high-Tc superconductivity at extreme compressions. Through a series of in-situ high-pressure high-temperature x-ray powder diffraction experiments combined with density functional theory (DFT) calculations, we report the emergence of polyhydride species in the praseodymium-hydrogen system. We initially observe the formation of PrH3, which continuously increases in hydrogen content on compression towards PrH4. Laser heating PrH4 in a hydrogen medium at pressures of 85 GPa leads to the synthesis of both PrH9 and PrH7. Both structures are characterized by hexagonal arrays of praseodymium atoms surrounded by hydrogen clathrate cages.

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“…Instead, in agreement with Ref. [16], we find that PrH 9 also adopts a P 6 3 /mmc structure, found experimentally in NdH 9 [36], ThH 9 [37] and for CeH 9 [22,38]. However, Ref.…”

supporting

confidence: 92%

Praseodymium polyhydrides synthesized at high temperatures and pressures

et al. 2019

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“…[26,27,30,32] Theoretical values form Ref. [28,34] [26,27], PrH9 (∼ 9 K) [30] and NdH9 (∼ 4.5 K) [32], and theoretically predicted CeH9 (117 K) [28], HoH4 (36.4 K), ErH15 (31.5 K) and LuH12 (6.7 K) [34].…”

mentioning

confidence: 88%

“…While stability of the various RE polyhydrides had been studied by Peng et al [23] across the entire lanthanide series of elements, superconductivity properties have only been reported for the early RE hydrides of La, Ce, and Pr. Calculations of electronic and T c properties have accompanied recent experimental reports on syntheses of individual RE polyhydrides, CeH 9 [28,29], PrH 9 [30,31], NdH 9 [32], EuH 9 [33] and ThH 10 [24]. However, a systematic investigation of electronphonon coupling and superconducting T c across all RE hydrides is missing.…”

mentioning

confidence: 99%

“…The H-rich clathrate hydrides with atomic hydrogen cage structures are stable across the entire series at high pressure, and the high-frequency hydrogen sublattice vibrations contribute effectively to strong EPC and enhanced superconductivity. Recently, continuing synthesis efforts have made inroads into the lanthanide series of hydrides, including Pr [30,31], Nd [32], Eu [33] and Dy [51]. Pushing towards the late lanthanides might add further insight into the limits of BCS superconductivity and the ultimate goal to achieve room-temperature T c .…”

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confidence: 99%

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Second group of high-pressure high-temperature lanthanide polyhydride superconductors

et al. 2020

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Rare-earth polyhydrides formed under pressure are promising conventional superconductors, with the critical temperature Tc in compressed LaH10 almost reaching room temperature. Here, we report a systematic computational investigation of the structural and superconducting properties of rare-earth (RE) polyhydrides formed under pressure across the whole lanthanide series. Analyses of the electronic and dynamical properties and electron-phonon coupling interaction for the most hydrogen-rich hydrides REHn (n = 8, 9, 10) that can be stabilized below 400 GPa show that enhanced Tc correlates with a high density of H s-states and low number of RE f-states at the Fermi level. In addition to previously predicted and measured LaH10 and CeH9, we suggest YbH10 and LuH8 as additional potential high-Tc superconducters. They form a 'second island' of high-Tc superconductivity amongst the late lanthanide polyhydrides, with an estimated Tc of 102 K for YbH10 at 250 GPa.

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“…We also assessed N + 5 stability within the crystal from an electronic perspective. Despite the tremendous success of evolutionary search techniques in the last 10 years in predicting superconductors [14][15][16][17] , magnetic materials 18,19 and novel compounds that defy conventional chemistry 20,21 , the work of Pakhnova et al 22 stands out as the only predictive search fully dedicated to the study of energetic materials including most known explosives such as TNT, PETN, β -HMX, CL-20, TATB and their mixtures. Taking into account that clusters should retain chemical stability in the crystal as a requirement for the overall stability of the compound 7 , the crystal prediction methodologies will identify polynitrogens not only in the gas phase, but it will also help in identifying the best clusters and their embodiment with other elements across the periodic table.…”

Section: Introductionmentioning

confidence: 99%

Predicting High Energy Density Materials using Abinitio Evolutionary Algorithms: The Results for N5AsF6

Benchafia¹,

Wang²,

Iqbal³

et al. 2021

Preprint

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N5AsF6 is the first successfully synthesized salt that has a polymeric nitrogen moeity (N5+). Although 12 other N5+ salts followed, with N5SbF6 and N5Sb2F11 being the most stable, the crystal structure of N5AsF6 remains unknown. Currently, it is impossible to experimentally determine the structures of N5AsF6 due to its marginal stability and explosive nature. Here, following an ab initio evolutionary prediction and using only the stoichiometry of N5AsF6 as a starting point, we were able to reveal the crystal structure of this high energy density material (HEDM). The C2V symmetry of the N5+ cation, as suggested from earlier investigations, is confirmed to be the symmetry adopted by this polymeric nitrogen within the crystal. This result gave full confidence in the validity of this crystal prediction approach. While stability of the N5+ within the crystal is found to be driven by electronic considerations, the marginal stability of this HEDM is found to be related to a partial softening of its phonon modes.

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High-Pressure Synthesis of Magnetic Neodymium Polyhydrides

Cited by 76 publications

References 71 publications

Praseodymium polyhydrides synthesized at high temperatures and pressures

Praseodymium polyhydrides synthesized at high temperatures and pressures

Second group of high-pressure high-temperature lanthanide polyhydride superconductors

Predicting High Energy Density Materials using Abinitio Evolutionary Algorithms: The Results for N5AsF6

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