Bond-length distribution in tetrahedral versus octahedral semiconductor alloys: The case of Ga{sub 1{minus}x}In{sub x}N
- National Renewable Energy Laboratory, Golden, Colorado 80401 (United States)
Large ({approx}1000atoms) supercell valence force-field simulations are used to investigate the nearest-neighbor bond-length distribution in relaxed tetrahedral (zinc blende and wurtzite) and octahedral (rocksalt) Ga{sub 1{minus}x}In{sub x}N alloys. We find that, due to the rigidity of the octahedron, the distribution of each anion-cation bond length in {ital rocksalt alloys} has two contributions: unrelaxed bonds and relaxed bonds. These two peaks have a large width and overlap slightly, leading to a broad nearest-neighbor distance distribution. On the other hand, the anion-cation nearest-neighbor distribution in {ital zinc-blende alloys} can be decomposed into a sum over four closely spaced and sharp peaks associated with different clusters, leading to a narrow, single-peaked nearest-neighbor distribution. Finally the wurtzite alloys exhibit bond-length distributions that are very similar to the corresponding ones in the zinc-blende alloys, leading to a nearly identical strain energy in random zinc-blende and wurtzite alloys. {copyright} {ital 1997} {ital The American Physical Society}
- OSTI ID:
- 550515
- Journal Information:
- Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 21 Vol. 56; ISSN PRBMDO; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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