High Hydrides of Scandium under Pressure: Potential Superconductors

Ye, Xiaoqiu; Zarifi, Niloofar; Zurek, Eva; Hoffmann, Roald; Ashcroft, N. W.

doi:10.1021/acs.jpcc.7b12124

Cited by 105 publications

(138 citation statements)

References 52 publications

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“…High pressure radii might be additionally useful when estimating particle densities inside of porous materials and in regions too disordered to be resolved by diffraction experiments. For example, our calculated size for H atoms under pressure may be useful for evaluating possible stoichiometries in superconducting metal hydrides, which are sometimes uncertain [64,65] . More generally, these results may be useful for the identification of molecular entities in compressed matter.…”

Section: Discussionmentioning

confidence: 97%

“…There is a rich history of studying compression of materials and elements in shock and plasma physics, [52–56] in geochemistry [57–59] and in materials science [60–66] . From such work we know that materials and phenomena observed under pressure are often quite different from what is expected near ambient ( p ≈1 atm) conditions [67,68] .…”

Section: Introductionmentioning

confidence: 99%

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Non‐Bonded Radii of the Atoms Under Compression

et al. 2020

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We present quantum mechanical estimates for non‐bonded, van der Waals‐like, radii of 93 atoms in a pressure range from 0 to 300 gigapascal. Trends in radii are largely maintained under pressure, but atoms also change place in their relative size ordering. Multiple isobaric contractions of radii are predicted and are explained by pressure‐induced changes to the electronic ground state configurations of the atoms. The presented radii are predictive of drastically different chemistry under high pressure and permit an extension of chemical thinking to different thermodynamic regimes. For example, they can aid in assignment of bonded and non‐bonded contacts, for distinguishing molecular entities, and for estimating available space inside compressed materials. All data has been made available in an interactive web application.

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Section: Discussionmentioning

confidence: 97%

Section: Introductionmentioning

confidence: 99%

Non‐Bonded Radii of the Atoms Under Compression

et al. 2020

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“…This package is extremely popular and has been interfaced to a number of local structural optimization codes (VASP, QE, GULP, SIESTA, CP2K CASTEP) varying from highly accurate DFT methods to fast semiempirical approaches that can deal with large systems. Notably this PSObased algorithm [286,287,288,289] combined with a fingerprint and matrix bond analysis has been successfully used in solving numerous structural problems [290,291,292,293,294], including prediction of new high-pressure superconducting hydrides [295,182,296,297].…”

Section: Particle Swarm Optimizationmentioning

confidence: 99%

“…The following works refer to studies of binary hydrides under pressure for which some of the information was taken Fig. 21: Li [542], K [543], Fr [434], Be [544], Mg [545], Ca [176], Sr [546,547] Ba [548], Ra [434], Sc [549], Y [182], La [182,177], (Ce, Pr, Nd, Ho, Er, Tm, and Lu) [434], Ac [550], Th [551], Pa [434,552], U [553], (Np, Cm) [434], (Ti,Zr,Hf) [434], V [554], Nb [555,556], Ta [557], Cr [558], W [559], Tc [560], Ru [561], Os [562], (Rh,Ir) [563], Pd [440,564], Pt [565,566,563,567], Au [563], B [568], Al [569], Ga [570], In [571], Si [159,572], Ge [573,574,…”

Section: Appendixmentioning

confidence: 99%

A perspective on conventional high-temperature superconductors at high pressure: Methods and materials

et al. 2020

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Two hydrogen-rich materials: H 3 S and LaH 10 , synthesized at megabar pressures have revolutionized the field of superconductivity by providing a first glimpse into the solution for the hundred-year-old problem of room-temperature superconductivity. The mechanism governing these exceptional superconductors is the conventional electron-phonon coupling. Here, we describe recent advances in experimental techniques, superconductivity theory and first-principles computational methods, which made this discovery possible. The aim of this work is to provide an up-to-date compendium of the available results on superconducting hydrides and explain the synergy of different methodologies that led to the extraordinary discoveries in the field. Furthermore, in an attempt to evidence empirical rules governing superconductivity in binary hydrides under pressure, we discuss general trends in electronic structure and chemical bonding. The last part of the Review introduces possible strategies to optimize pressure and transition temperatures in conventional superconducting materials. Directions for future research in areas of theory, computational methods and high-pressure experiments are proposed, in order to advance our understanding of superconductivity.

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“…5(c) would be of H δ− 8 "octagons" and H δ− 5 "pentagons", where six edges of each octagon are connected by pentagons and the other edges opposite each other are connected by another octagon, thereby forming a 1-dimensional framework. The ZPE-corrected enthalpies at 0 K predicted that ScH 10 and ScH 12 would be thermodynamically stable between 220-285 GPa and above 325 GPa, respectively 169 .…”

Section: Other Unique Hydrogenic Motifsmentioning

confidence: 99%

High-temperature superconductivity in alkaline and rare earth polyhydrides at high pressure: A theoretical perspective

Zurek

2019

The Journal of Chemical Physics

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The theoretical exploration of the phase diagrams of binary hydrides under pressure using ab initio crystal structure prediction techniques coupled with first-principles calculations has led to the in silico discovery of numerous novel superconducting materials. This Perspective article focuses on the alkaline earth and rare earth polyhydrides whose superconducting critical temperature, T c , was predicted to be above the boiling point of liquid nitrogen. After providing a brief overview of the computational protocol used to predict the structures of stable and metastable hydrides under pressure, we outline the equations that can be employed to estimate T c . The systems with a high T c can be classified according to the motifs found in their hydrogenic lattices. The highest T c s are found for cages that are reminiscent of clathrates, and the lowest for systems that contain atomic and molecular hydrogen. A wide variety of hydrogenic motifs including 1-and 2-dimensional lattices, as well as H δ− 10 molecular units comprised of fused H δ− 5 pentagons are present in phases with intermediate T c s. Some of these phases are predicted to be superconducting at room temperature. Some may have recently been synthesized in diamond anvil cells. arXiv:1810.12338v1 [cond-mat.supr-con]

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High Hydrides of Scandium under Pressure: Potential Superconductors

Cited by 105 publications

References 52 publications

Non‐Bonded Radii of the Atoms Under Compression

Non‐Bonded Radii of the Atoms Under Compression

A perspective on conventional high-temperature superconductors at high pressure: Methods and materials

High-temperature superconductivity in alkaline and rare earth polyhydrides at high pressure: A theoretical perspective

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