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Theoretical investigation on the structural, dynamical, and thermodynamic properties of the zinc‐blende InX (X = P, As, Sb)

The structural, dynamical, and thermodynamics properties of InX (X = P, As, Sb) with zinc‐blende structure are investigated by performing first‐principles calculations within the local density approximation (LDA). The phonon‐dispersion curves along several high‐symmetry lines at the Brillouin zone together with the corresponding phonon density of states are determined using density‐functional perturbation theory (DFPT). It is found that the lattice constants and the phonon frequencies at the Γ, X points of the Brillouin zone were in very good agreement with the other calculations and experimental values. We also calculate the thermodynamic functions using the phonon density of states, and the results are in good agreement with experimental data.