Bulletin of the American Physical Society
APS March Meeting 2021
Volume 66, Number 1
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session J19: Matter in Extreme Environments: Novel Chemistry
3:00 PM–5:48 PM,
Tuesday, March 16, 2021
Sponsoring
Units:
DCOMP DMP
Chair: Shuai Zhang, University of Rochester
Abstract: J19.00003 : Electronic Structure and Superconductivity of Compressed Metal Tetrahydrides*
3:48 PM–4:00 PM
Live
Presenter:
Tiange Bi
(Chemistry, University at Buffalo)
Authors:
Tiange Bi
(Chemistry, University at Buffalo)
Eva Zurek
(Chemistry, University at Buffalo)
for a plethora of metals under pressure, and some have recently been synthesized. Herein, we
analyze the bonding and electronic structures of these phases as a function of the metal atom, and
determine the factors important for superconductivity. Hydrides with: (i) divalent metal atoms can
be superconducting only if the distance between H- units is small enough so these bands disperse
above the Fermi level (e.g. MgH4); (ii) trivalent metal atoms will generally be superconducting,
but only the lighter metals will afford high Tcs (e.g. ScH4); (iii) tetravalent metal atoms can only
be superconducting if pressure induces a change in the oxidation state, and the metal ions are
not too large so that H2 molecules with stretched bonds can form (e.g. ZrH4). Tc increases with
decreasing pressure, and the phonon modes soften, particularly at the M-point.
*We acknowledge the NSF (DMR-1827815) for financial support.
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