Print Email Facebook Twitter Parametrization of an anharmonic Kirkwood–Keating potential for AlxGa1?xAs alloys Title Parametrization of an anharmonic Kirkwood–Keating potential for AlxGa1?xAs alloys Author Sim, E. Beckers, J. De Leeuw, S. Thorpe, M. Ratner, M.A. Faculty Applied Sciences Department DelftChemTech Date 2005-04-29 Abstract We introduce a simple semiempirical anharmonic Kirkwood–Keating potential to model AxB1?xC-type semiconductors. The potential consists of the Morse strain energy and Coulomb interaction terms. The optical constants of pure components, AB and BC, were employed to fit the potential parameters such as bond-stretching and -bending force constants, dimensionless anharmonicity parameter, and charges. We applied the potential to finite temperature molecular-dynamics simulations on AlxGa1?xAs for which there is no lattice mismatch. The results were compared with experimental data and those of harmonic Kirkwood–Keating model and of equation-of-motion molecular-dynamics technique. Since the Morse strain potential effectively describes finite temperature damping, we have been able to numerically reproduce experimentally obtained optical properties such as dielectric functions and reflectance. This potential model can be readily generalized for strained alloys. Subject aluminium compoundsgallium compoundsIII-V semiconductorsoptical constantsmolecular dynamics methoddielectric functionreflectivity To reference this document use: http://resolver.tudelft.nl/uuid:1a53d731-de63-4ace-a2b7-665794a7ffdf DOI https://doi.org/10.1063/1.1883628 Publisher American Institute of Physics ISSN 0021-9606 Source http://link.aip.org/link/JCPSA6/v122/i17/p174702/s1 Source Journal of Chemical Physics, 122 (17), 2005 Part of collection Institutional Repository Document type journal article Rights (c) 2005 The Author(s); American Institute of Physics Files PDF Beckers_2005.pdf 113.28 KB Close viewer /islandora/object/uuid:1a53d731-de63-4ace-a2b7-665794a7ffdf/datastream/OBJ/view