Physics of the Solid State
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Mg2Ge germanide under pressure: first principle evolutionary search results
The search of optimal structures of magnesium germanide Mg2Ge under pressure has been performed using the software suite USPEX implementing the evolution algorithm combined with the density functional theory (DFT) approach. It is found that at pressures P≥15 GPa the triclinic P1 and P-1, monoclinic P21/c, orthorhombic Amm2 and trigonal P3m1 structures can coexist besides the well-known cubic Fm3m, orthorhombic Pnma and hexagonal P63/mmc ones. The new discovered structures are unstable due to potential relief complexity. They transform into orthorhombic Pnma structure at pressures P<14 GPa or hexagonal P63/mmc structure at pressures P>17 GPa. Keywords: Mg2Ge, crystal structure, phase transitions, hydrostatic pressure, evolutional search, Density Functional Theory.
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