TY - JOUR
T1 - High-Temperature Superconductivity in the Lanthanide Hydrides at Extreme Pressures
AU - Weber, Cedric
AU - Bonini, Nicola
AU - Wei, Yao
AU - Plekhanov, Evgeny
AU - Zhao, Zelong
AU - MacHeda, Francesco
AU - Tse, Terence
N1 - Funding Information:
Y.W. is supported by the China Scholarship Council. C.W., N.B. and E.P. are supported by Grant EP/R02992X/1 from the U.K. Engineering and Physical Sciences Research Council (EPSRC). This work was performed using resources provided by the ARCHER U.K. National Supercomputing Service and the Cambridge Service for Data Driven Discovery (CSD3) operated by the University of Cambridge Research Computing Service (www.csd3.cam.ac.uk), provided by Dell EMC and Intel using Tier-2 funding from the Engineering and Physical Sciences Research Council (Capital Grant EP/P020259/1), and DiRAC funding from the Science and Technology Facili-ties Council (www.dirac.ac.uk).
Funding Information:
Acknowledgments: This work was performed using resources provided by the ARCHER U.K. National Supercomputing Service and the Cambridge Service for Data Driven Discovery (CSD3) operated by the University of Cambridge Research Computing Service (www.csd3.cam.ac.uk), provided by Dell EMC and Intel using Tier-2 funding from the Engineering and Physical Sciences Research Council (Capital Grant EP/P020259/1), and DiRAC funding from the Science and Technology Facilities Council (www.dirac.ac.uk).
Funding Information:
Funding: Y.W. is supported by the China Scholarship Council. C.W., N.B. and E.P. are supported by Grant EP/R02992X/1 from the U.K. Engineering and Physical Sciences Research Council (EPSRC).
Publisher Copyright:
© 2022 by the authors. Licensee MDPI, Basel, Switzerland.
PY - 2022/1/15
Y1 - 2022/1/15
N2 - Hydrogen-rich superhydrides are promising high-T
c superconductors, with superconductivity experimentally observed near room temperature, as shown in recently discovered lanthanide superhydrides at very high pressures, e.g., LaH
10 at 170 GPa and CeH
9 at 150 GPa. Superconductivity is believed to be closely related to the high vibrational modes of the bound hydrogen ions. Here, we studied the limit of extreme pressures (above 200 GPa) where lanthanide hydrides with large hydrogen content have been reported. We focused on LaH
16 and CeH
16, two prototype candidates for achieving a large electronic contribution from hydrogen in the electron–phonon coupling. In this work, we propose a first-principles calculation platform with the inclusion of many-body corrections to evaluate the detailed physical properties of the Ce–H and La–H systems and to understand the structure, stability, and superconductivity of these systems at ultra-high pressure. We provide a practical approach to further investigate conventional superconductivity in hydrogen-rich superhydrides. We report that density functional theory provides accurate structure and phonon frequencies, but many-body corrections lead to an increase of the critical temperature, which is associated with the spectral weight transfer of the f-states.
AB - Hydrogen-rich superhydrides are promising high-T
c superconductors, with superconductivity experimentally observed near room temperature, as shown in recently discovered lanthanide superhydrides at very high pressures, e.g., LaH
10 at 170 GPa and CeH
9 at 150 GPa. Superconductivity is believed to be closely related to the high vibrational modes of the bound hydrogen ions. Here, we studied the limit of extreme pressures (above 200 GPa) where lanthanide hydrides with large hydrogen content have been reported. We focused on LaH
16 and CeH
16, two prototype candidates for achieving a large electronic contribution from hydrogen in the electron–phonon coupling. In this work, we propose a first-principles calculation platform with the inclusion of many-body corrections to evaluate the detailed physical properties of the Ce–H and La–H systems and to understand the structure, stability, and superconductivity of these systems at ultra-high pressure. We provide a practical approach to further investigate conventional superconductivity in hydrogen-rich superhydrides. We report that density functional theory provides accurate structure and phonon frequencies, but many-body corrections lead to an increase of the critical temperature, which is associated with the spectral weight transfer of the f-states.
UR - http://www.scopus.com/inward/record.url?scp=85122962927&partnerID=8YFLogxK
U2 - 10.3390/app12020874
DO - 10.3390/app12020874
M3 - Article
SN - 2076-3417
VL - 12
SP - 12
JO - Applied Sciences (Switzerland)
JF - Applied Sciences (Switzerland)
IS - 2
M1 - 874
ER -