Abstract
We introduce a simple semiempirical anharmonic Kirkwood-Keating potential to model Ax B1-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 Alx Ga1-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.
| Original language | English |
|---|---|
| Article number | 174702 |
| Journal | Journal of Chemical Physics |
| Volume | 122 |
| Issue number | 17 |
| DOIs | |
| Publication status | Published - May 2005 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Parametrization of an anharmonic Kirkwood-Keating potential for Alx Ga1-x As alloys. / Sim, Eunji; Beckers, Joost; De Leeuw, Simon; Thorpe, Michael; Ratner, Mark A.
In: Journal of Chemical Physics, Vol. 122, No. 17, 174702, 05.2005.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Parametrization of an anharmonic Kirkwood-Keating potential for Alx Ga1-x As alloys
AU - Sim, Eunji
AU - Beckers, Joost
AU - De Leeuw, Simon
AU - Thorpe, Michael
AU - Ratner, Mark A
PY - 2005/5
Y1 - 2005/5
N2 - We introduce a simple semiempirical anharmonic Kirkwood-Keating potential to model Ax B1-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 Alx Ga1-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.
AB - We introduce a simple semiempirical anharmonic Kirkwood-Keating potential to model Ax B1-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 Alx Ga1-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.
UR - http://www.scopus.com/inward/record.url?scp=18744378319&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=18744378319&partnerID=8YFLogxK
U2 - 10.1063/1.1883628
DO - 10.1063/1.1883628
M3 - Article
VL - 122
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 17
M1 - 174702
ER -