Open Access
npj Computational Materials, volume 8, issue 1, publication number 2
First-principles search of hot superconductivity in La-X-H ternary hydrides
1
Institute of Theoretical and Computational Physics, Graz University of Technology, NAWI Graz, Graz, Austria
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3
Centro Ricerche Enrico Fermi, Roma, Italy
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Publication type: Journal Article
Publication date: 2022-01-10
Journal:
npj Computational Materials
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 9.7
ISSN: 20573960
Computer Science Applications
General Materials Science
Mechanics of Materials
Modeling and Simulation
Abstract
Motivated by the recent claim of hot superconductivity with critical temperatures up to 550 K in La + x hydrides, we investigate the high-pressure phase diagram of compounds that may have formed in the experiment, using first-principles calculations for evolutionary crystal structure prediction and superconductivity. Starting from the hypothesis that the observed Tc may be realized by successive heating upon a pre-formed LaH10 phase, we examine plausible ternaries of lanthanum, hydrogen and other elements present in the diamond anvil cell: boron, nitrogen, carbon, platinum, gallium, gold. We find that only boron and, to a lesser extent, gallium form metastable superhydride-like structures that can host high-Tc superconductivity, but the predicted Tc’s are incompatible with the experimental reports. Our results indicate that, while the claims of hot superconductivity should be reconsidered, it is very likely that unknown H-rich ternary or multinary phases containing lanthanum, hydrogen, and possibly boron or gallium may have formed under the reported experimental conditions, and that these may exhibit superconducting properties comparable, or even superior, to those of currently known hydrides.
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Citations by publishers
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1
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American Chemical Society (ACS)
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1 publication, 4.17%
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Di Cataldo S. et al. First-principles search of hot superconductivity in La-X-H ternary hydrides // npj Computational Materials. 2022. Vol. 8. No. 1. 2
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Di Cataldo S., VON DER LINDEN W., BOERI L. First-principles search of hot superconductivity in La-X-H ternary hydrides // npj Computational Materials. 2022. Vol. 8. No. 1. 2
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TY - JOUR
DO - 10.1038/s41524-021-00691-6
UR - https://doi.org/10.1038%2Fs41524-021-00691-6
TI - First-principles search of hot superconductivity in La-X-H ternary hydrides
T2 - npj Computational Materials
AU - Di Cataldo, Simone
AU - VON DER LINDEN, WOLFGANG
AU - BOERI, LILIA
PY - 2022
DA - 2022/01/10 00:00:00
PB - Springer Nature
IS - 1
VL - 8
SN - 2057-3960
ER -
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@article{2022_Di Cataldo,
author = {Simone Di Cataldo and WOLFGANG VON DER LINDEN and LILIA BOERI},
title = {First-principles search of hot superconductivity in La-X-H ternary hydrides},
journal = {npj Computational Materials},
year = {2022},
volume = {8},
publisher = {Springer Nature},
month = {jan},
url = {https://doi.org/10.1038%2Fs41524-021-00691-6},
number = {1},
doi = {10.1038/s41524-021-00691-6}
}