The vibrational properties of GaxAl1−xAs alloys have been studied using large supercells to simulate the disorder and ab initio interatomic force constants. In agreement with recent experimental evidence, our results indicate that well defined GaAs-like and AlAs-like phonon dispersions exist for any concentration. Besides broadening phonon states with definite wave vector, alloying narrows the optic branches and lowers the longitudinal modes more than the transverse ones, thus reducing the LO-TO splitting. The acoustic bands are instead rather insensitive to the composition.
Phonon dispersions in GaxAl1−xAs alloys / Baroni, S.; De Gironcoli, S.; Giannozzi, P.. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - 65:1(1990), pp. 84-87. [10.1103/PhysRevLett.65.84]
Phonon dispersions in GaxAl1−xAs alloys
Baroni, S.;De Gironcoli, S.;Giannozzi, P.
1990-01-01
Abstract
The vibrational properties of GaxAl1−xAs alloys have been studied using large supercells to simulate the disorder and ab initio interatomic force constants. In agreement with recent experimental evidence, our results indicate that well defined GaAs-like and AlAs-like phonon dispersions exist for any concentration. Besides broadening phonon states with definite wave vector, alloying narrows the optic branches and lowers the longitudinal modes more than the transverse ones, thus reducing the LO-TO splitting. The acoustic bands are instead rather insensitive to the composition.| File | Dimensione | Formato | |
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