Abstract
The structural, lattice dynamics and thermodynamic properties of GaAs1-xPx with different concentration of the components have been investigated via density functional perturbation theory. The results of equilibrium lattice parameters of GaAs1-xPx indicate that our calculated values are relatively in good agreement with the available experimental and theoretical results. The calculated phonon-dispersion curves of GaAs1-xPx along high symmetry lines in the Brillouin zone display a significant hardening as the concentration of x is enhanced. Besides broadening phonon states under the definite wave vector, GaAs1-xPx alloy system expands the optic branches and raises the longitudinal modes (LO) more than the transverse modes (TO) with the elevation of the concentration of x. The LO-TO splitting degree at Γ-point reveals that the ionic strength of GaAs1-xPx will increase with the raise of the concentration of x. Moreover, using the calculated phonon density of states, the thermodynamic properties of GaAs1-xPx including the constant-volume specific heat Cv, the internal energy △E, the Helmholtz free energy △F and the entropy S are calculated within the harmonic approximation.
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