High-throughput discovery of high-temperature conventional superconductors

Alice M. Shipley; Michael J. Hutcheon; Richard J. Needs; Chris J. Pickard

doi:10.1103/PhysRevB.104.054501

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High-throughput discovery of high-temperature conventional superconductors

Alice M. Shipley, Michael J. Hutcheon, Richard J. Needs, Chris J. Pickard

DOI 10.1103/PhysRevB.104.054501 · Physical Review B

T1

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Abstract

We survey the landscape of binary hydrides across the entire periodic table from 10 to 500 GPa using a crystal structure prediction method. Building a critical temperature (Tc) model, with inputs arising from density of states calculations and Gaspari-Gyorffy theory, allows us to predict which energetically competitive candidates are most promising for high-Tc superconductivity. Implementing optimizations, which lead to an order of magnitude speedup for electron-phonon calculations, then allows us to perform an unprecedented number of “high-throughput” calculations of Tc based on these predictions and to refine the model in an iterative manner. Converged electron-phonon calculations are performed for 121 of the best candidates from the final model. From these, we identify 36 above-100 K dynamically stable superconductors. To the best of our knowledge, superconductivity has not been previously studied in 27 of these. Of the 36, 18 exhibit superconductivity above 200 K, including structures of NaH6 (248–279 K) and CaH6 (216–253 K) at the relatively low pressure of 100 GPa.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
NaH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	248	100 GPa	unknown
NaH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	279	100 GPa	unknown
CaH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	216	100 GPa	unknown
CaH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	253	100 GPa	unknown
CaH2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	12	10 GPa	unknown
CaH2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	15	10 GPa	unknown
H3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
LaH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
AcH12 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
SeH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
SrH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
LiH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
YH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
ScH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
ThH9 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
SrH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
SiH3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
LaH7 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
MgH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
ThH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown