First-principles study of structural and dynamical properties of As overlayers on InP(110)

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DOIResolve DOI: http://doi.org/10.1016/S0039-6028(02)01574-1
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TypeArticle
Journal titleSurface Science
Volume512
Issue1-2
Pages6776; # of pages: 10
SubjectAb initio quantum chemical methods and calculations; Arsenic; Density functional calculations; Indium phosphide; Phonons
AbstractA first-principles study, using a linear-response approach based on the pseudopotential method and the local density functional scheme, has been carried out for the structural and dynamical properties of As overlayers on InP(1?1?0). Computations have been performed for two structural models: epitaxially continued layer structure and an exchange-reacted structure. For both structural models, we find several characteristic phonon modes in the bulk acoustic-optical gap region. These results have allowed us to provide a critical assessment of the previously reported dynamical properties of this system obtained from the application of a bond charge model.
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AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12338921
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Record identifier460ef760-30ba-45e4-8e53-7b45cdb2ab3a
Record created2009-09-11
Record modified2016-05-09
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