Crystal Structure and Physical Properties of Sr<sub>2</sub>He Compound under High Pressure

WANG Qingmu; ZHANG Pan; SHI Jingming; LI Yinwei

doi:10.11858/gywlxb.20251084

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Chinese Journal of High Pressure Physics > 2026 > Corrected proof

WANG Qingmu, ZHANG Pan, SHI Jingming, LI Yinwei. Crystal Structure and Physical Properties of Sr2He Compound under High Pressure[J]. Chinese Journal of High Pressure Physics. doi: 10.11858/gywlxb.20251084

Citation:

WANG Qingmu, ZHANG Pan, SHI Jingming, LI Yinwei. Crystal Structure and Physical Properties of Sr₂He Compound under High Pressure[J]. Chinese Journal of High Pressure Physics. doi: 10.11858/gywlxb.20251084

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Crystal Structure and Physical Properties of Sr₂He Compound under High Pressure

doi: 10.11858/gywlxb.20251084

WANG Qingmu^1
,,
ZHANG Pan^{2,*
,
,},
SHI Jingming^{1,*
,
,},
LI Yinwei^{1,*
,
,}

1.
School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116, Jiangsu, China
2.
School of Sciences, Xinjiang Institute of Technology, Aksu 843100, Xinjiang, China

Received Date: 30 Apr 2025
Rev Recd Date: 23 Jun 2025

Available Online: 30 Jun 2025

Abstract

Abstract

By combining first-principles calculations under the framework of density functional theory (DFT) and the CALYPSO crystal structure prediction method, the structural stability of the inert element helium (He) and alkaline-earth metals under high-pressure conditions has been systematically investigated. The calculations reveal that among the alkaline-earth metals, strontium (Sr) forms compounds with He exhibiting relatively low energy values. Consequently, the crystal structure of Sr₂He at 400 GPa was predicted. Electron localization function (ELF) and density of states (DOS) analyses show no tendency for covalent bond formation between Sr and He atoms. Furthermore, Bader charge analysis reveals ionic bonding between Sr and He atoms, with charge transfer occurring from He to Sr. These results provide key insights into the bonding mechanism of Sr₂He. This study elucidates the crystal structure, bonding nature, and electronic properties of Sr₂He, offering theoretical support for understanding the stability and physical properties of such metastable materials and providing important guidance for their experimental synthesis.
- high pressure,
- alkali-earth metals,
- He,
- first-principles calculation,
- CALYPSO,
- structure prediction

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References

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Crystal Structure and Physical Properties of Sr₂He Compound under High Pressure

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