Pressure-stabilized superconducting electride Li5C

Qinfang Wang; Wenwen Cui; Kun Gao; Ju Chen; Tingting Gu; Meixu Liu; Jian Hao; Jingming Shi; Yinwei Li

doi:10.1103/PhysRevB.106.054519

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Pressure-stabilized superconducting electride Li5C

Qinfang Wang, Wenwen Cui, Kun Gao, Ju Chen, Tingting Gu, Meixu Liu, Jian Hao, Jingming Shi, Yinwei Li

DOI 10.1103/PhysRevB.106.054519 · Physical Review B

T1

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Abstract

The search for electrides has recently attracted great interest owing to their unique physical properties, such as superconductivity. Li5C has been proposed as a candidate electride with a high superconducting critical temperature Tc of 48 K originating mainly from the localized electrons. Here, a combination of structure searches and first-principles calculations has been performed to acquire the phase diagrams of a Li-C system at high pressure. The structure searches unraveled four successive structures under pressure for Li5C that are energetically more stable than the previously proposed superconducting one. The dimension of the localized electrons in Li5C decreases under compression due to the reduced interstitial voids. Electron-phonon calculations demonstrated that the four Li5C phases are superconductors with a maximum Tc of 5.7 K, excluding its possibility of high superconductivity. Analysis showed that the host hybridized electrons, instead of interstitial electrons, contribute mainly to the superconductivity in Li5C.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
Li6C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	0.01	50 GPa	unknown
Li5C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	1.5	50 GPa	unknown
Li5C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	5.7	95 GPa	unknown
Li5C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	3.1	100 GPa	unknown
Li5C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	3.1	120 GPa	unknown
Li5C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	3.6	140 GPa	unknown
Li5C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	4.3	160 GPa	unknown
Li2C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	0.09	50 GPa	unknown
Li2C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	0.02	100 GPa	unknown
Li3C4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	0.06	50 GPa	unknown
LiC2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	0.4	100 GPa	unknown
Li5C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	48	Pressure not reported	unknown
Li6C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	10	80 GPa	unknown