Superconductivity in dense scandium-based phosphides

Kaixuan Zhao; Qianyi Wang; Honggang Li; Bo Gao; Shubo Wei; Li Zhu; Haiyang Xu; Hanyu Liu; Shoutao Zhang

doi:10.1103/PhysRevB.108.174513

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Superconductivity in dense scandium-based phosphides

Kaixuan Zhao, Qianyi Wang, Honggang Li, Bo Gao, Shubo Wei, Li Zhu, Haiyang Xu, Hanyu Liu, Shoutao Zhang

DOI 10.1103/PhysRevB.108.174513 · Physical Review B

T1

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Abstract

The recent achievement of room-temperature superconductivity at near-ambient pressure in nitrogen-doped lutetium hydride further boosts enthusiasm for the pursuit of high-temperature superconductors. Transition-metal phosphides (TMPs) have attracted substantial attention due to their fascinating properties encompassing superconductivity. Nevertheless, the superconducting scandium-based phosphides with high scandium concentration are not well comprehended. Towards this end, our work focuses on the rational design of scandium-rich phosphides via the first-principles swarm structure calculations under pressure. Strikingly, several metallic phases, viz., ScP, Sc2P, and Sc3P, are unambiguously uncovered wherein P atoms exhibit captivating configurations from ladder, linear chain, and eventually to isolated atom. Further electron-phonon coupling simulations elucidate that P6/mmm Sc2P, isostructural to MgB2, possesses a remarkable superconducting transition temperature, Tc, of ∼20 K at 100 GPa, mainly deriving from the large acoustic phonon softening in the low-frequency region. Tetragonal I4/mmm Sc3P is revealed to host a high phonon-mediated superconductivity of 20.5 K at 140 GPa, which is chiefly attributed to the significant coupling between the low-frequency softened acoustic and optical phonon modes associated with the Sc-dominated vibrations and Sc 3d electronic states around the Fermi energy. This study paves the way for discovering distinguished superconductors in transition metal-based phosphide systems.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
Sc2P Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	20	100 GPa	unknown
Sc2P Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	19.8	100 GPa	unknown
Sc3P Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	20.5	140 GPa	unknown
H3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	203	155 GPa	unknown
CaH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	215	172 GPa	unknown
CaH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	210	160 GPa	unknown
LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	250	170 GPa	unknown
LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	260	188 GPa	unknown
MnP Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	1	Pressure not reported	unknown
Mo3P Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	5.5	Pressure not reported	unknown
Nb2P5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	2.6	Pressure not reported	unknown
YP2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	9.5	Pressure not reported	unknown
Y3P Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	12.1	Pressure not reported	unknown
LaP2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	22.2	11 GPa	unknown
Sc Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	36	260 GPa	unknown
Sc Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	32	283 GPa	unknown
ScH12 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	313	Pressure not reported	unknown
ScP4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	11	50 GPa	unknown