Structural, mechanical, and vibrational properties of Ga[sub 1-x]In[sub x]As alloys: A molecular dynamics study

Branicio, Paulo S.; Kalia, Rajiv K.; Nakano, Aiichiro; Rino, Jose P.; Shimojo, Fuyuki; Vashishta, Priya
February 2003
Applied Physics Letters;2/17/2003, Vol. 82 Issue 7, p1057
Academic Journal
Structural, mechanical, and vibrational properties of Ga[sub 1-x]In[sub x]As (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.


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