Genetic algorithm prediction of crystal structure of metastable Si-IX phase
Journal Article
·
· Solid State Communications
- Ames Laboratory
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.
- Research Organization:
- Ames Lab., Ames, IA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC02-07CH11358
- OSTI ID:
- 1139964
- Report Number(s):
- IS-J 8275
- Journal Information:
- Solid State Communications, Vol. 182; ISSN 0038-1098
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
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