First-principles study on stability, energy gaps, optical phonon and related parameters of In1−x−yAlxGayAs alloys

Based on the density functional theory as implemented in the Abinit code under the virtual crystal approximation, the lattice constant, bulk modulus, elastic constants, gap energies, electron effective mass, the dielectric constants and born effective charge in In1−x−yAlxGayAs have been calculated with both GGA and LDA in the range 0≤y≤0.9801. The optical and acoustical phonon frequencies, Fröhlich coupling parameter, deformation energy and polaron effective mass are calculated and their dependence on the Ga content is examined. For AlAs, our results are in reasonable agreement with the known data in the literature; while for other contents our treatments are predictions. Highlights: ► We predict phonon frequencies, Fröhlich coupling and polaron parameters. ► Elastic constants, gap energies, the dielectric constants and born effective charge are prediction.