{ital Ab initio} study of silicon in the R8 phase
- Department of Physics, University of California at Berkeley, Berkeley, California 94720 (United States)
We present a detailed {ital ab initio} study of the electronic and structural properties of the recently discovered R8 phase of silicon. Within the framework of density-functional theory in the local-density approximation and using pseudopotentials with a plane-wave basis, we study the energetics of the R8 phase compared to the other tetrahedrally bonded diamond, {beta}-Sn, and BC8 phases. The bonding properties and the pressure dependence of the bond lengths of the BC8 and R8 phases are investigated. An analysis of the band structure reveals that R8 silicon could be a semimetal or semiconductor with a small, indirect band gap. Our computed density of states of R8 silicon shows a sharpening of the valence-band edge similar to the one observed for amorphous silicon. {copyright} {ital 1997} {ital The American Physical Society}
- Research Organization:
- Lawrence Berkeley National Laboratory
- DOE Contract Number:
- AC03-76SF00098
- OSTI ID:
- 542626
- Journal Information:
- Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 11 Vol. 56; ISSN PRBMDO; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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