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Tetrahedral structures and phase transitions in III-V semiconductors.

Crain, J.; Piltz, R.O.; Ackland, G.J.; Clark, S.J.; Payne, M.C.; Milman, V.; Lin, J.S.; Hatton, P.D.; Nam, Y.H.


J. Crain

R.O. Piltz

G.J. Ackland

M.C. Payne

V. Milman

J.S. Lin

Y.H. Nam


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.


Crain, J., Piltz, R., Ackland, G., Clark, S., Payne, M., Milman, V., …Nam, Y. (1994). Tetrahedral structures and phase transitions in III-V semiconductors. Physical Review B (Condensed Matter), 50(12), 8389-8401.

Journal Article Type Article
Online Publication Date Sep 15, 1994
Publication Date 1994-09
Journal Physical Review B
Print ISSN 0163-1829
Electronic ISSN 1095-3795
Publisher American Physical Society
Peer Reviewed Peer Reviewed
Volume 50
Issue 12
Pages 8389-8401