Pressure-stabilized superconductive yttrium hydrides

Li, Yinwei; Hao, Jian; Liu, Hanyu; Tse, John S.; Wang, Yanchao; Ma, Yanming

doi:10.1038/srep09948

Cited by 318 publications

(292 citation statements)

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“…The compound was predicted to be superconducting with a maximum T c is 40 K near 18 GPa (μ* = 0.1) (16). Another theoretical study suggested two energetically competing hydrogen-rich polymorphs YH 4 and YH 6 (30). At 120 GPa, both are predicted to be superconductors with maximum T c of 95 K and 264 K for YH 4 and YH 6 , respectively.…”

Section: Resultsmentioning

confidence: 99%

“…To date, simple hydrides with the highest predicted superconducting T c s are MgH 6 (271 K at 300 GPa) (29), CaH 6 (235 K at 150 GPa) (17), and YH 6 (264 K at 120 GPa) (30). In searching for other high-T c superconducting hydrides, here we investigated theoretically possible high-pressure crystal structures of La-H and Y-H. We predict the existence of new stable hydride phases of these elements, with remarkably high T c s at attainable pressures.…”

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confidence: 99%

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Potential high- T _c superconducting lanthanum and yttrium hydrides at high pressure

Liu

Naumov

Hoffmann

et al. 2017

Proc. Natl. Acad. Sci. U.S.A.

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797

467

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A systematic structure search in the La-H and Y-H systems under pressure reveals some hydrogen-rich structures with intriguing electronic properties. For example, LaH 10 is found to adopt a sodalite-like face-centered cubic (fcc) structure, stable above 200 GPa, and LaH 8 a C2/m space group structure. Phonon calculations indicate both are dynamically stable; electron phonon calculations coupled to Bardeen-Cooper-Schrieffer (BCS) arguments indicate they might be high-T c superconductors. In particular, the superconducting transition temperature T c calculated for LaH 10 is 274-286 K at 210 GPa. Similar calculations for the Y-H system predict stability of the sodalite-like fcc YH 10 and a T c above room temperature, reaching 305-326 K at 250 GPa. The study suggests that dense hydrides consisting of these and related hydrogen polyhedral networks may represent new classes of potential very hightemperature superconductors.high pressure | superconductivity | hydrides | structure search E xtending his original predictions of very high-temperature superconductivity of high-pressure metallic hydrogen (1), Ashcroft later proposed that hydrogen-rich materials containing main group elements might exhibit superconductivity at lower pressures, as the hydrogen in these structures may be considered "chemically precompressed" (2). These proposals, which were based on the Bardeen-Cooper-Schrieffer (BCS) (3) phononmediated theory of superconductivity, have motivated many theoretical and experimental efforts in the search for hightemperature superconductivity in hydrides at elevated pressures (4-10). Theory has predicted the stability of a variety of dense hydride structures for which BCS arguments give superconducting transition temperatures, T c s, that are very high (11)(12)(13)(14)(15)(16)(17)(18).In recent times, compression of hydrogen sulfides has provided a new incentive in hydride superconductivity, one in which theory played an important role. First, theoretical calculations predicted H 2 S to have a T c of ∼80 K at pressures above 100 GPa (19). Compression of H 2 S led to the striking discovery of a superconducting material with a T c of 203 K at 200 GPa (20). Moreover, the critical temperature exhibits a pronounced isotope shift consistent with BCS theory. It was proposed that the superconducting phase is not stoichiometric H 2 S but SH 3 , with a calculated T c of 194 K at 200 GPa including anharmonic effects (21,22). A subsequent experiment (23) suggested that the superconducting phase is cubic SH 3 , in agreement with a theoretical study that gave T c = 204 K within the harmonic approximation (24). Compression of another hydride, PH 3 , was reported to reach a T c of ∼100 K at high pressures (25). Subsequent theoretical calculations predicted possible structures and calculated T c s close to the experimental results (26-28). The experimental picture for these materials remains not entirely clear, and the synthesis of the superconducting phases, which has been reproduced for hydrogen sulfide, is path-dependent (23).Th...

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Section: Resultsmentioning

confidence: 99%

mentioning

confidence: 99%

Potential high- T _c superconducting lanthanum and yttrium hydrides at high pressure

Liu

Naumov

Hoffmann

et al. 2017

Proc. Natl. Acad. Sci. U.S.A.

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797

467

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“…Calculations have predicted that hydrogenic sodalite-like lattices will also be found in MgH 6 around 260 GPa [34] and YH 6 at 120 GPa [61].…”

Section: How To Metallize With An Electropositive Elementmentioning

confidence: 99%

Superconductivity in Hydrides Doped with Main Group Elements Under Pressure

Shamp¹,

Zurek²

2017

Novel Superconducting Materials

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A priori crystal structure prediction techniques have been used to explore the phase diagrams of hydrides of main group elements under pressure. A number of novel phases with the chemical formulas MHn, n > 1 and M = Li, Na, K, Rb, Cs; MHn, n > 2 and M= Mg, Ca, Sr, Ba; HnI with n > 1 and PH, PH 2 , PH 3 have been predicted to be stable at pressures achievable in diamond anvil cells. The hydrogenic lattices within these phases display a number of structural motifs including H δ− 2 , H − , H − 3 , as well as one-dimensional and three-dimensional extended structures. A wide range of superconducting critical temperatures, Tcs, are predicted for these hydrides. The mechanism of metallization and the propensity for superconductivity are dependent upon the structural motifs present in these phases, and in particular on their hydrogenic sublattices. Phases that are thermodynamically unstable, but dynamically stable, are accessible experimentally. The observed trends provide insight on how to design hydrides that are superconducting at high temperatures.

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“…CALYPSO has been used to investigate a great variety of materials at high pressures [33][34][35][36][37][38]. Detailed information on the calculations is provided in the Supplemental Material [39].…”

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High-Energy Density and Superhard Nitrogen-Rich B-N Compounds

et al. 2015

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The pressure-induced transformation of diatomic nitrogen into non-molecular polymeric phases may produce potentially useful high-energy-density materials. We combine first-principles calculations with structure searching to predict a new class of nitrogen-rich boron nitrides with a stoichiometry of B 3 N 5 that are stable or metastable relative to solid N 2 and h-BN at ambient pressure. The most stable phase at ambient pressure has a layered structure (h-B 3 N 5 ) containing hexagonal B 3 N 3 layers sandwiched with intercalated freely rotating N 2 molecules. At 15 GPa, a three-dimensional C222 1 structure with single N-N bonds becomes the most stable.This pressure is much lower than that required for triple-to-single bond transformation in pure solid nitrogen (110 GPa). More importantly, C222 1 -B 3 N 5 is metastable, and can be recovered under ambient conditions. Its energy density of ~3.44 kJ/g makes it a potential high-energy-density material. In addition, stress-strain calculations estimate a Vicker's hardness of ~44 GPa. Structure searching reveals a new clathrate sodalite-like BN structure that is metastable under ambient conditions.

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Pressure-stabilized superconductive yttrium hydrides

Cited by 318 publications

References 45 publications

Potential high- T _c superconducting lanthanum and yttrium hydrides at high pressure

Potential high- T _c superconducting lanthanum and yttrium hydrides at high pressure

Superconductivity in Hydrides Doped with Main Group Elements Under Pressure

High-Energy Density and Superhard Nitrogen-Rich B-N Compounds

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Pressure-stabilized superconductive yttrium hydrides

Cited by 318 publications

References 45 publications

Potential high- T c superconducting lanthanum and yttrium hydrides at high pressure

Potential high- T c superconducting lanthanum and yttrium hydrides at high pressure

Superconductivity in Hydrides Doped with Main Group Elements Under Pressure

High-Energy Density and Superhard Nitrogen-Rich B-N Compounds

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Potential high- T _c superconducting lanthanum and yttrium hydrides at high pressure

Potential high- T _c superconducting lanthanum and yttrium hydrides at high pressure