Mg-=SUB=-2-=/SUB=-Ge germanide under pressure: first principle evolutionary search results
نویسندگان
چکیده
The search of optimal structures magnesium germanide Mg 2 Ge under pressure has been performed using the software suite USPEX implementing evolution algorithm combined with density functional theory (DFT) approach. It is found that at pressures P≥15 GPa triclinic P1 and P-1, monoclinic P2 1 /c, orthorhombic Amm2 trigonal P3m1 can coexist besides well-known cubic Fm3m, Pnma hexagonal P6 3 /mmc ones. new discovered are unstable due to potential relief complexity. They transform into structure P<14 or P>17 GPa. Keywords: Ge, crystal structure, phase transitions, hydrostatic pressure, evolutional search, Density Functional Theory.
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ژورنال
عنوان ژورنال: Fizika tverdogo tela
سال: 2022
ISSN: ['0367-3294', '1726-7498']
DOI: https://doi.org/10.21883/pss.2022.10.54229.316