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Lookup NU author(s): Dr Jose Coutinho, Professor Patrick Briddon
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The hydrogenation of the zinc acceptor in GaAs (ZnGa), and As acceptor in ZnSe (AsSe) and in ZnTe (AsTe), is studied by computer modeling using an ab initio pseudopotential density-functional method. We found that the lowest energy location for hydrogen is nearly bond-centered (closer to As) between Zn and As atoms. Also for GaAs:ZnH, ZnSe:AsH and ZnTe:AsH, antibonding As-H units were found to be metastable by 0.4, 0.5 and 0.7 eV, respectively. The calculated local vibrational modes and deuterium isotopic shifts agree within less than 4% of the experimental data. The correct ordering of the As-H stretch modes in GaAs and ZnSe is only reproduced when anharmonic effects are taken into account. © 2004 Elsevier B.V. All rights reserved.
Author(s): Torres VJB, Coutinho J, Briddon PR
Publication type: Article
Publication status: Published
Journal: Computational Materials Science
Year: 2005
Volume: 33
Issue: 1-3
Pages: 145-147
ISSN (print): 0927-0256
ISSN (electronic):
Publisher: Elsevier BV
URL: http://dx.doi.org/10.1016/j.commatsci.2004.12.055
DOI: 10.1016/j.commatsci.2004.12.055
Notes: Proceedings of the E-MRS 2004 Spring Meeting: Symposium H: Atomic Materials Design: Modelling and Characterization.
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