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Predicted High-Temperature Superconducting State in the Hydrogen-Dense Transition-Metal Hydride YH3 at 40 K and 17.7 GPa
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
2009 (English)In: Physical Review Letters, ISSN 0031-9007, Vol. 103, no 7Article in journal (Refereed) Published
Abstract [en]

Metallization in pure hydrogen has been proposed to give rise to high-temperature superconductivity at pressures which still lie beyond the reach of contemporary experimental techniques. Hydrogen-dense materials offer an opportunity to study related phenomena at experimentally achievable pressures. Here we report the prediction of high-temperature superconductivity in yttrium hydride (YH3), with a T-c of 40 K at 17.7 GPa, the lowest reported pressure for hydrogen-dense materials to date. Specifically, we find that the face-centered cubic structure of YH3 exhibits superconductivity of different origins in two pressure regions. The evolution of T-c with pressure follows the corresponding change of s-d hybridization between H and Y, due to an enhancement of the electron-phonon coupling by a matching of the energy level from Y-H vibrations with the peak of the s electrons from the octahedrally coordinated hydrogen atoms.

Place, publisher, year, edition, pages
2009. Vol. 103, no 7
Keyword [en]
generalized gradient approximation, pressure, yttrium, silane, phase
URN: urn:nbn:se:kth:diva-18694DOI: 10.1103/PhysRevLett.103.077002ISI: 000269063300057ScopusID: 2-s2.0-68949109767OAI: diva2:336741
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2011-01-11Bibliographically approved

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Ahuja, Rajeev
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