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

TitleGenetic algorithm prediction of crystal structure of metastable Si-IX phase
Publication TypeJournal Article
Year of Publication2014
AuthorsNguyen, MC, Zhao, X, Wang, YG, Wang, CZ, Ho, KM
JournalSolid State Communications
Date Published03
Type of ArticleArticle
ISBN Number0038-1098
Accession NumberWOS:000331635900004
Keywordsaugmented-wave method, First-principles calculations, Genetic algorithm, Si metastable structure, silicon, Structural properties

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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Exploratory Theory