Dispersion interactions in proposed covalent superhydride superconductors

Novakovic, Lazar; Sayre, Dean; Schacher, Daniel; Dias, Ranga P.; Salamat, Ashkan; Lawler, Keith V.

doi:10.1103/physrevb.105.024512

Title: Dispersion interactions in proposed covalent superhydride superconductors

Journal Article · 18 January 2022 · Physical Review. B

DOI: https://doi.org/10.1103/physrevb.105.024512 · OSTI ID:1979711

^[1];

^[2];

^[2]; Dias, Ranga P. ^[3]; Salamat, Ashkan ^[2];

^[2]

University of Nevada, Las Vegas, NV (United States); OSTI
University of Nevada, Las Vegas, NV (United States)
University of Rochester, NY (United States)

Recent developments in high temperature superconducting materials under high pressure have made numerical evaluation of the superconducting transition temperature (T_c) of predicted materials critically important as a means to identification. Existing methods of calculating T_c often do not agree with each other or experiment, often due to the large number of complex factors that contribute to this property; among them is the neglect of dispersion interactions in commonly used density functionals. We evaluate the effect of including dispersion interactions on the predicted superconducting properties of two examples of the covalent superhydride class of very high-T_c superconducting materials. In both cases, dispersion is found to have sizable effects, increasing the electron-phonon coupling as compared to the reference case of elemental niobium. A detailed investigation traces the origin of this effect in a 270 GPa $$\mathrm {R3m CSH_7}$$ structure to structural distortions driven by long-range electron-phonon interactions rather than novel bonding networks.

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Research Organization:: University of Nevada, Las Vegas, NV (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0020303

OSTI ID:: 1979711

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 2 Vol. 105; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Dispersion interactions in proposed covalent superhydride superconductors

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