Calculation of the vibrational properties of LiMgAs.

Research paper by A A Mellouki, B B Bennecer, F F Kalarasse

Indexed on: 29 Jul '09Published on: 29 Jul '09Published in: Journal of physics. Condensed matter : an Institute of Physics journal


We have studied the vibrational properties of the filled tetrahedral semiconductor LiMgAs and its binary analog AlAs by using the plane-wave pseudopotential method within density functional theory. The calculated lattice constants for the studied compounds are in good agreement with previous theoretical and experimental results. The phonon dispersion curves and phonon density of states are calculated by using density functional perturbation theory. The sound speeds in different directions are quantitatively similar in LiMgAs and AlAs. The assignment of the zone center modes to the relative motion of the atoms shows that the lower optic modes are due to the Mg-As pair vibrations, while for the upper ones the Li-Mg pair dominates, which is attributed to the smaller Mg atom mass. The longitudinal interatomic force constant of Mg-As is about 66% higher than that of Li-As, showing the relatively high covalency of the former bond.