First-principles high pressure structure searching, longitudinal-transverse mode coupling and absence of simple cubic phase in sulfur
We use first-principles density functional theory to conduct an extensive structure search using the AIRSS package for elemental sulfur in the range 50–550 GPa. We then obtain the low-temperature phase diagram of sulfur in the same pressure range, including vibrational effects through the harmonic a...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2020-01-01
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| Series: | New Journal of Physics |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/1367-2630/ab6068 |