Abstract:
This study employs the first-principles calculations within the density functional theory (DFT) framework. Utilizing the CALYPSO crystal structure prediction software in conjunction with the VASP calculation package, the structural stability of the inert element helium (He) and alkaline earth metals under high-pressure conditions has been systematically investigated. This study employs the first-principles calculations within the density functional theory (DFT) framework. Utilizing the CALYPSO crystal structure prediction software in conjunction with the VASP calculation package, the structural stability of the inert element helium (He) and alkaline earth metals under high-pressure conditions has been systematically investigated. Our calculations reveal that among the alkaline earth metals, strontium (Sr) forms compounds with He exhibiting relatively low energy values. Consequently, this work focuses on predicting the crystal structure of Sr2He at 400 GPa. 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.
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