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N incorporation and associated localized vibrational modes in GaSb
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Buckeridge, John, Scanlon, David O., Veal, T. D. (Tim D.), Ashwin, M. J., Walsh, Aron and Catlow, C. R. A. (2014) N incorporation and associated localized vibrational modes in GaSb. Physical Review B (Condensed Matter and Materials Physics), 89 (1). pp. 1-9. 014107 . doi:10.1103/PhysRevB.89.014107
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WRAP_0672965-ch-191115-n_incorporation_and_associated_localized_vibrational_modes_in_gasb_.pdf - Published Version - Requires a PDF viewer. Download (2576Kb) | Preview |
Official URL: http://dx.doi.org/10.1103/PhysRevB.89.014107
Abstract
We present results of electronic structure calculations on the N-related localized vibrational modes in the dilute nitride alloy GaSb1−xNx. By calculating the formation energies of various possible N incorporation modes in the alloy, we determine the most favorable N configurations, and we calculate their vibrational mode frequencies using density functional theory under the generalized gradient approximation to electron exchange and correlation, including the effects of the relativistic spin-orbit interactions. For a single N impurity, we find substitution on an Sb site, NSb, to be most favorable, and for a two-N-atom complex, we find the N-N split interstitial on an Sb site to be most favorable. For these defects, as well as, for comparison, defects comprising two N atoms on neighboring Sb sites and a N-Sb split interstitial on an Sb site, we find well-localized vibration modes (LVMs), which should be experimentally observable. The frequency of the triply degenerate LVM associated with NSb is determined to be 427.6 cm−1. Our results serve as a guide to future experimental studies to elucidate the incorporation of small concentrations of N in GaSb, which is known to lead to a reduction of the band gap and opens the possibility of using the material for long-wavelength applications.
| Item Type: | Journal Article | ||||||||
|---|---|---|---|---|---|---|---|---|---|
| Subjects: | Q Science > QC Physics | ||||||||
| Divisions: | Faculty of Science > Chemistry | ||||||||
| Library of Congress Subject Headings (LCSH): | Nitrides -- Properties | ||||||||
| Journal or Publication Title: | Physical Review B (Condensed Matter and Materials Physics) | ||||||||
| Publisher: | American Physical Society | ||||||||
| ISSN: | 1098-0121 | ||||||||
| Official Date: | 22 January 2014 | ||||||||
| Dates: |
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| Date of first compliant deposit: | 26 December 2015 | ||||||||
| Volume: | 89 | ||||||||
| Number: | 1 | ||||||||
| Number of Pages: | 9 | ||||||||
| Page Range: | pp. 1-9 | ||||||||
| Article Number: | 014107 | ||||||||
| DOI: | 10.1103/PhysRevB.89.014107 | ||||||||
| Status: | Peer Reviewed | ||||||||
| Publication Status: | Published | ||||||||
| Access rights to Published version: | Restricted or Subscription Access | ||||||||
| Funder: | Engineering and Physical Sciences Research Council (EPSRC), University College, London | ||||||||
| Grant number: | EP/I01330X/1 (EPSRC), EP/G004447/2 (EPSRC), EP/K000144/1 (EPSRC), EP/K000136/1 (EPSRC), EP/L000202 (EPSRC) |
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