Abstract
The search of optimal structures of magnesium stannide Mg2Sn has been performed using the software suite implementing the evolution algorithm based on the density functional theory (DFT). It is shown that, at pressure P ~ 5.2 GPa, the well-known hexagonal symmetry structure P63/mmc is instable and transits to the orthorhombic symmetry structure Pmmm. The latter is retained stable to high pressures P ~ 250 GPa and can exist together with orthorhombic symmetry structure Cmmm.
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Funding
This work was supported by the program of fundamental studies “Far East” of Far-Eastern Branch of the Russian Academy of Sciences (project no. 18-3-022) in the framework of state task no. 0262-2019-0002, using the equipment of the Collective Use Center “Far-Eastern Computational Resource,” www.cc.dvo.ru.
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Lunyakov, Y.V. Mg2Sn Stannide under Pressure: First-Principles Evolutionary Search Results. Phys. Solid State 63, 590–594 (2021). https://doi.org/10.1134/S1063783421040144
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DOI: https://doi.org/10.1134/S1063783421040144