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

Zurek, Eva; Bi, Tiange

doi:10.1063/1.5079225

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

Journal Article · Fri Feb 01 00:00:00 EST 2019 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5079225· OSTI ID:1545801

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State Univ. of New York at Buffalo, Buffalo, NY (United States)

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 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. Here, the highest T_cs 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 comprising fused H^δ–₅ pentagons, are present in phases with intermediate T_cs. Some of these phases are predicted to be superconducting at room temperature. Some may have recently been synthesized in diamond anvil cells.

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Research Organization:: State Univ. of New York at Buffalo, Buffalo, NY (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA), Office of Defense Programs (DP)

Grant/Contract Number:: NA0003858

OSTI ID:: 1545801

Journal Information:: Journal of Chemical Physics, Vol. 150, Issue 5; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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High-TC Superconductivity in Hydrogen Clathrates Mediated by Coulomb Interactions Between Hydrogen and Central-Atom Electrons Harshman, Dale R.; Fiory, Anthony T. Journal of Superconductivity and Novel Magnetism, Vol. 33, Issue 10 https://doi.org/10.1007/s10948-020-05557-4	journal	June 2020
Predicting novel superconducting hydrides using machine learning approaches Hutcheon, Michael J.; Shipley, Alice M.; Needs, Richard J. arXiv https://doi.org/10.48550/arxiv.2001.09852	text	January 2020
Computational Design of Novel Hydrogen-Rich YS–H Compounds Chen, Ju; Cui, Wenwen; Shi, Jingming ACS Omega, Vol. 4, Issue 10 https://doi.org/10.1021/acsomega.9b02094	journal	August 2019
Fermi-Bose Mixtures and BCS-BEC Crossover in High-Tc Superconductors Kagan, Maxim Yu.; Bianconi, Antonio Condensed Matter, Vol. 4, Issue 2 https://doi.org/10.3390/condmat4020051	journal	June 2019
Pressure dependence of the superconducting transition temperature of compressed ${LaH}_{10}$ Wang, Chongze; Yi, Seho; Cho, Jun-Hyung Physical Review B, Vol. 100, Issue 6 https://doi.org/10.1103/physrevb.100.060502	journal	August 2019
First-principles study of crystal structures and superconductivity of ternary ${YSH}_{6}$ and ${LaSH}_{6}$ at high pressures Liang, Xiaowei; Zhao, Shutao; Shao, Cancan Physical Review B, Vol. 100, Issue 18 https://doi.org/10.1103/physrevb.100.184502	journal	November 2019
Nonstandard superconductivity or no superconductivity in hydrides under high pressure Hirsch, J. E.; Marsiglio, F. arXiv https://doi.org/10.48550/arxiv.2012.12796	text	January 2020
Phase diagrams and electronic properties of B-S and H-B-S systems under high pressure Du, Xin; Zhang, Shoutao; Lin, Jianyan Physical Review B, Vol. 100, Issue 13 https://doi.org/10.1103/physrevb.100.134110	journal	October 2019
Superconductivity to 262 kelvin via catalyzed hydrogenation of yttrium at high pressures Snider, Elliot; Dasenbrock-Gammon, Nathan; McBride, Raymond arXiv https://doi.org/10.48550/arxiv.2012.13627	text	January 2020

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