First-principles study of electronic and dynamical properties of AuAl₂

We present an ab initio pseudopotential study within the local density functional approximation of the structural and electronic properties of AuAl₂. The calculated lattice constant and electronic structure are in good agreement with recent experimental results. Using the density-functional perturbation theory, the phonon spectrum and density of states for this material are calculated. The highest optical phonon mode compares very well with a Raman scattering data at the zone-center. We also analize the atomic displacement patterns of selected acoustic and optical phonon mode at the symmetry points. (© 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)