First‐principles study of electronic and dynamical properties of AuAl ₂

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)