TY - JOUR
T1 - First-principles search of hot superconductivity in La-X-H ternary hydrides
AU - Di Cataldo, Simone
AU - von der Linden, Wolfgang
AU - Boeri, Lilia
N1 - Funding Information:
We thank Antonio Sanna for kindly sharing with us the code for solving the isotropic Migdal–Eliashberg equations. The authors acknowledge computational resources from the dCluster of the Graz University of Technology and the VSC3 of the Vienna University of Technology, and support through the FWF, Austrian Science Fund, Project P30269-N36 (Superhydra). L.B. acknowledges funding through Progetto Ateneo Sapienza 2017-18-19 and computational Resources from CINECA, proj. Hi-TSEPH. S.D.C. acknowledges computational Resources from CINECA, proj. IsC90-HTS-TECH_C, and the dCluster of the Graz University of Technology.
Publisher Copyright:
© 2022, The Author(s).
PY - 2022/12
Y1 - 2022/12
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85122725140&partnerID=8YFLogxK
U2 - 10.1038/s41524-021-00691-6
DO - 10.1038/s41524-021-00691-6
M3 - Article
AN - SCOPUS:85122725140
SN - 2057-3960
VL - 8
JO - npj Computational Materials
JF - npj Computational Materials
IS - 1
M1 - 2
ER -