Genetic algorithm prediction of crystal structure of metastable Si-IX phase

MC Nguyen and X Zhao and YG Wang and CZ Wang and KM Ho, SOLID STATE COMMUNICATIONS, 182, 14-16 (2014).

DOI: 10.1016/j.ssc.2013.12.005

We performed genetic algorithm search for the atomic structure of the long Lime unsolved Si-IX phase. We found two new structures with space groups of P4(2)/m and P-4, respectively, which have lattice parameters in excellent agreement with the experimental data. The phonon calculations showed that the P4(2)/m structure exhibits a soft phonon mode, while the P-4 structure is dynamically stable. Our calculation also showed that the P-4 structure is a meta-stable structure in a pressure range from 0 to 40 GPa, The Si-IX phase could be a mixed phase consisting of the P4(2)/m and the P-4 structures. Published by Elsevier Ltd.

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