| Issue |
EPL
Volume 104, Number 5, December 2013
|
|
|---|---|---|
| Article Number | 56005 | |
| Number of page(s) | 5 | |
| Section | Condensed Matter: Structural, Mechanical and Thermal Properties | |
| DOI | https://doi.org/10.1209/0295-5075/104/56005 | |
| Published online | 24 December 2013 | |
A family of low-energy low-density silicon allotropes built from the diamond structure
Institut P′, CNRS UPR 3346, Université de Poitiers, SP2MI - BP 30179, Boulevard Marie et Pierre Curie, 86962 Futuroscope Chasseneuil Cedex, France
Received: 16 October 2013
Accepted: 6 December 2013
First-principles calculations have been performed to investigate structural and energetics properties of a family of silicon allotropes, built from the cubic diamond structure. These phase are characterized by a lower density compared to silicon diamond, and low relative energies ranging from 0.067 eV/at. to 0.089 eV/at. only. One of its member, the 
phase, is shown to become more stable than the diamond structure for hydrostatic tensile pressure of 7.5 GPa. Its low density and the presence of 8-fold rings in the structure also suggest that it might have potential use as a lithium container.
PACS: 64.60.My – Metastable phases / 61.50.Ks – Crystallographic aspects of phase transformations; pressure effects / 71.20.Mq – Elemental semiconductors
© EPLA, 2013
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