Superconductivity in Li8Au electride

Xiaohua Zhang; Yansun Yao; Shicong Ding; Aitor Bergara; Fei Li; Yong Liu; Xiang-Feng Zhou; Guochun Yang

doi:10.1103/PhysRevB.107.L100501

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Superconductivity in Li8Au electride

Xiaohua Zhang, Yansun Yao, Shicong Ding, Aitor Bergara, Fei Li, Yong Liu, Xiang-Feng Zhou, Guochun Yang

DOI 10.1103/PhysRevB.107.L100501 · Physical Review B

T1

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Abstract

Located at crystal voids, interstitial anion electrons (IAEs) have diverse topologies, which may be tuned to achieve different properties. Elucidating the role of IAEs in electron-phonon coupling (EPC), and using it to design electride superconductors, leads to the current prediction of superconducting Li8Au at high pressure. We suggest that the occurence of high-temperature superconductivity in electrides requires high-symmetry structures with hydrogenlike cages, an electron acceptor element to balance charges, and isolated IAEs coupled with medium-frequency vibrations. The uniquely designed Li8Au electride has a NaCl-type (B1) lattice, with atomic Au and cubic Li8 cages as bases. Isolated IAEs are formed at the cage centers, with extra charges taken up by Au. These octahedrally coordinated IAEs have a p-orbital-like attribute and are strongly coupled with atomic vibrations in the Li8 cages. The strong EPC in Li8Au results in a calculated Tc of 73.1 K at 250 GPa, which is the highest Tc reported to date for all the electrides. A slight substitutional Pt doping can enhance the Tc of Li8Au to exceed liquid nitrogen temperature.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
Li8Au Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	73.1	250 GPa	unknown
Nb3Ge Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
MgB2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	40	Pressure not reported	unknown
H3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	203	Pressure not reported	unknown
LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	260	Pressure not reported	unknown
Li5C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	48.3	Pressure not reported	unknown
Li5N Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	48.97	Pressure not reported	unknown
Li6P Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	39.3	Pressure not reported	unknown
Ba(AuH2)2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	30	Pressure not reported	unknown