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Abstract
We have studied the vibrational properties of the filled tetrahedral semiconductor LiMgAsand its binary analog AlAs by using the plane-wave pseudopotential method within densityfunctional theory. The calculated lattice constants for the studied compounds are in goodagreement with previous theoretical and experimental results. The phonon dispersioncurves and phonon density of states are calculated by using density functional perturbationtheory. The sound speeds in different directions are quantitatively similar in LiMgAs andAlAs. The assignment of the zone center modes to the relative motion of the atoms showsthat the lower optic modes are due to the Mg–As pair vibrations, while for theupper ones the Li–Mg pair dominates, which is attributed to the smaller Mg atommass. The longitudinal interatomic force constant of Mg–As is about 66% higherthan that of Li–As, showing the relatively high covalency of the former bond.
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