Abstract
The phonon spectrum of ordered zincblende Si50Ge50 alloy is calculated by ab initio method. The energy band structure at zero pressure and the pressure dependence of phonon dispersion curves are shown up to 20 GPa. The calculation finds a pressure-induced softening of the transverse acoustic phonon mode and the mode frequency reaching zero at about 14 GPa, which indicate breaking of the symmetry and formation of a new phase under high pressure.
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Supported by the National Natural Science Foundation of China (Grant No. 50771090), the State Key Program for Basic Research of China (Grant No. 2005CB724404) and the Program for Changjiang Scholars and Innovative Team (Grant No. IRT0650)
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Lü, M., Chen, Z. & Liu, R. Thermal-dynamical properties and pressure dependence of phonon spectrum of ordered Si50Ge50 alloy based on ab initio methods. Sci. China Ser. E-Technol. Sci. 51, 244–248 (2008). https://doi.org/10.1007/s11431-008-0025-9
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DOI: https://doi.org/10.1007/s11431-008-0025-9