Publication details for Professor Stewart ClarkCrain, J., Piltz, R. O., Ackland, G. J., Clark, S. J., Payne, M. C., Milman, V., Lin, J. S., Hatton, P. D. & Nam, Y. H. (1994). Tetrahedral structures and phase transitions in III-V semiconductors. Physical Review B 50(12): 8389-8401.
- Publication type: Journal Article
- ISSN/ISBN: 0163-1829, 1095-3795
- DOI: 10.1103/PhysRevB.50.8389
- Further publication details on publisher web site
Author(s) from Durham
The BC8 structure (body-centered cubic with eight atoms per cell) is a known pressure-induced modification of both silicon and germanium. However, its diatomic analogue [the SC16 structure (a simple cubic lattice with a basis of 16 atoms)] has never been found in compound semiconductors. We find from total-energy pseudopotential calculations that the SC16 structure is a stable high-pressure polymorph of the III-V semiconductors GaAs, InAs, and AlSb. We report ab initio calculations of the structural, electronic, and vibrational properties of SC16-GaAs. The wurtzite structure is found to be unstable at all pressures for each compound considered. We consider possible transition routes consistent with our high-pressure x-ray diffraction results and propose that the formation of the SC16 structure in compounds is kinetically inhibited by the formation of wrong bonds at the structural transition.