Investigation of electronic structure and vibrational properties of the AuAl2 compound within the density functional theory

11 INVESTIGATION OF ELECTRONIC STRUCTURE AND VIBRATIONAL PROPERTIES OF THE AuAI2 COMPOUND WITHIN THE DENSITY FUNCTIONAL THEORY (M.Sc. Thesis) HalitALTUNTAS GAZI UNIVERSITY INSTUTE OF SCIENCE AND TECHNOLOGY August 2004 ABSTRACT In this study present an ab initio pseudopotential study within the local density functional approximation of the structural and electronic properties of AuA12. 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 also calculated. The highest optical phonon mode compares very well with a Raman scattering data at the zone-center. We have also analyzed the atomic displacement patterns of selected acoustic and optical phonon mode at the symmetry points. Science Code :404.05.01 Key Words :Density functional theory, Pseudo-potential, Phonon, AuAfe Page Number:67 Adviser :Yrd. Doç. Dr. Gokay U?UR