Helium,with a full-shell electronic structure,is the most inert element in the periodic table at atmospheric pressure.The study of the reaction between helium and other non-noble-gas elements as well as relevant compounds has attracted great attention in the fields of chemistry,physics,materials and planetary science.In this study,we found a stable com-pound of MgHe with P63/mmc symmetry at pressures above 795 GPa within zero-point energy.Thermodynamic stability calculations of P63/mmc phase at high temperatures and pressures indicate that this structure may exist in the interior of the super-Earth and Neptune.Our further simulations on the electron localization function and Bader analysis show that the predicted compound is an electride with-1.093e in the quantized interstitial quasiatom(ISQ)orbitals,which are local-ized at interstitial sites in the crystal lattice.Our study provides a theoretical basis for studying the physical and chemical properties of MgHe and the existence of MgHe in gaseous planets.
high pressurefirst-principles calculationsstructure prediction
张车荣、常乐斌、纪苏宸、郭兰慈、付钰豪
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School of Physics and Electronics,Shandong Normal University,Jinan 250014,China
State Key Laboratory of Superhard Materials,Key Laboratory of Material Simulation Methods & Software of Ministry of Education,College of Physics,Jilin University,Changchun 130012,China
high pressure first-principles calculations structure prediction
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