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Structural, mechanical, and vibrational properties of Ga1-xInxAs alloys: A molecular dynamics study

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6 Author(s)
Branicio, Paulo S. ; Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, Department of Materials Science and Engineering, University of Southern California, Los Angeles, California 90089 ; Kalia, Rajiv K. ; Nakano, Aiichiro ; Rino, Jose P.
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Structural, mechanical, and vibrational properties of Ga1-xInxAs (0≤x≤1) random solid solutions are investigated with classical and ab initio molecular-dynamics simulations. We find that the Ga–As and In–As bond lengths change only slightly as a function of x, despite the large lattice mismatch (∼7%) between GaAs and InAs crystals. The nearest cation–cation distance has a broad distribution, whereas the nearest neighbor anion–anion distance distribution has two distinct peaks. The elastic constants exhibit a significant nonlinear dependence on x. The phonon density-of-states exhibits two high-frequency optical modes. These results are in excellent agreement with experiments. © 2003 American Institute of Physics.

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Applied Physics Letters  (Volume:82 ,  Issue: 7 )