Achieving a compound with interesting multiple coexisting states, such as electride, metallicity, and superconductivity, is of great interest in basic research and practical application. Pressure has become an effective way to realize high-temperature superconductivity in hydrides, whereas most electrides are semiconducting or insulating at high pressure. Here, we have applied swarm-intelligence structural search to identify a hitherto unknown C2/m Li10Se electride that is superconducting at high pressure. More interestingly, Li10Se is estimated to exhibit the highest Tc value of 16 K at 50 GPa, which is the lowest pressure among Li-based chalcogen electrides. This superconducting transition is dominated by Se-related low frequency vibration modes. The increasing electronic occupation of the Se 4d orbital and the decreasing amount of interstitial anion electrons with pressure heighten their coupling with low-frequency phonons, which is responsible for the enhancement of the Tc value. The finding of Li-based chalcogen superconducting electrides provides a reference for the realization of other superconducting electrides at lower pressures.
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21 May 2022
Research Article|
May 20 2022
Superconducting Li10Se electride under pressure
Xiaohua Zhang
;
Xiaohua Zhang
1
State Key Laboratory of Metastable Materials Science and Technology and Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University
, Qinhuangdao 066004, China
2
Centre for Advanced Optoelectronic Functional Materials Research and Key Laboratory for UV Light-Emitting Materials and Technology of Ministry of Education, Northeast Normal University
, Changchun 130024, China
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Yaping Zhao
;
Yaping Zhao
1
State Key Laboratory of Metastable Materials Science and Technology and Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University
, Qinhuangdao 066004, China
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Aitor Bergara;
Aitor Bergara
a)
3
Departamento de Física, Universidad del País Vasco-Euskal Herriko Unibertsitatea, UPV/EHU
, 48080 Bilbao, Spain
4
Donostia International Physics Center (DIPC)
, 20018 Donostia, Spain
5
Centro de Física de Materiales CFM, Centro Mixto CSIC-UPV/EHU
, 20018 Donostia, Spain
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Guochun Yang
Guochun Yang
b)
1
State Key Laboratory of Metastable Materials Science and Technology and Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University
, Qinhuangdao 066004, China
2
Centre for Advanced Optoelectronic Functional Materials Research and Key Laboratory for UV Light-Emitting Materials and Technology of Ministry of Education, Northeast Normal University
, Changchun 130024, China
b)Author to whom correspondence should be addressed: yanggc468@nenu.edu.cn
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a)
E-mail: a.bergara@ehu.eus
b)Author to whom correspondence should be addressed: yanggc468@nenu.edu.cn
J. Chem. Phys. 156, 194112 (2022)
Article history
Received:
March 23 2022
Accepted:
May 03 2022
Citation
Xiaohua Zhang, Yaping Zhao, Aitor Bergara, Guochun Yang; Superconducting Li10Se electride under pressure. J. Chem. Phys. 21 May 2022; 156 (19): 194112. https://doi.org/10.1063/5.0092516
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