title: Parametrization of an anharmonic Kirkwood-Keating potential for AlxGa1-xAs alloys.
abstract: We introduce a simple semiempirical anharmonic Kirkwood-Keating potential to model A(x)B(1-x)C-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 Al(x)Ga(1-x)As 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.
authors.affiliation: Department of Chemistry, Yonsei University, Seodaemoon-gu, Seoul, Korea. esim@yonsei.ac.kr
authors.forename: Eunji
authors.initials: E
authors.lastname: Sim
authors.forename: Joost
authors.initials: J
authors.lastname: Beckers
authors.forename: Simon
authors.initials: S
authors.lastname: de Leeuw
authors.forename: Michael
authors.initials: M
authors.lastname: Thorpe
authors.forename: Mark A
authors.initials: MA
authors.lastname: Ratner