Enhancement of superconducting transition temperature and exotic stoichiometries in the Lu−S system under high pressure

Juefei Wu; Bangshuai Zhu; Chi Ding; Dexi Shao; Cuiying Pei; Qi Wang; Jian Sun; Yanpeng Qi

doi:10.1103/PhysRevResearch.6.023177

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Enhancement of superconducting transition temperature and exotic stoichiometries in the Lu−S system under high pressure

Juefei Wu, Bangshuai Zhu, Chi Ding, Dexi Shao, Cuiying Pei, Qi Wang, Jian Sun, Yanpeng Qi

DOI 10.1103/PhysRevResearch.6.023177 · Physical Review Research

T1

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Abstract

Binary metal sulfides are a potential family of materials for exploring high Tc superconductors under high pressure. In this work, we study the crystal structures, electronic structures, and superconducting properties of the Lu-S system in the pressure range from 0 to 200 GPa, combining crystal structure predictions with ab initio calculations. We predict 15 unique structures, encompassing seven unidentified stoichiometries. Within the S-rich structures, the formation of S atom cages is beneficial for superconductivity, with the superconducting transition temperature 25.86 and 25.30 K for LuS6−C2/m at 70 GPa and LuS6−R−3m at 90 GPa, respectively. With the Lu/(Lu+S) ratio increases, the Lu-d electrons participate more in the electronic properties at the Fermi energy, resulting in the coexistence of superconductivity and topological nontriviality of LuS2−Cmca, as well as the superconductivity of predicted Lu-rich compounds. Our calculation is helpful for understanding the exotic properties in the transition metal sulfides system under high pressure, providing the possibility of designing alternative superconductors for future experimental and theoretical works.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
LuS7 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	17.43	50 GPa	unknown
LuS6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	25.86	70 GPa	unknown
LuS6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	25.32	90 GPa	unknown
LuS3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	11.02	40 GPa	unknown
LuS3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	4.4	70 GPa	unknown
LuS3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	9.57	60 GPa	unknown
LuS2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	9.1	60 GPa	unknown
Lu5S3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	1.11	30 GPa	unknown
Lu2S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	4.84	100 GPa	unknown
Lu3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	6.59	100 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
WS2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	8.8	Pressure unresolved	unknown
MoS2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	12	200 GPa	unknown
TaS2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	16.4	157.4 GPa	unknown
PbS Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	12	19 GPa	unknown
SnS Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	9.74	40 GPa	unknown
Sn3S4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	21.9	30 GPa	unknown
Al3S4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	20.9	100 GPa	unknown
Y3S4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	3.6	Pressure not reported	unknown
YS3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	18.5	50 GPa	unknown
LaS3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	13.6	100 GPa	unknown
LaS5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	11	120 GPa	unknown