Investigation of atomic structure and vibrational properties on the AIN (110) surface within the density function theory

INVESTIGATION OF ATOMIC STRUCTURE AND VIBRATIONAL PROPERTIES ON THE AIN(llO) SURFACE WITHIN THE DENSITY FUNCTION THEORY (Phd. Thesis) Şule U?UR GAZI UNIVERSITY INSTUTE OF SCIENCE AND TECHNOLOGY January 2004 ABSTRACT Using a linear-response approach based on the pseudo-potential method and the local density functional scheme, we have performed calculations of the atomic and dynamical properties of the AIN(llO) surface. Surface localised modes are found with energies below and above the bulk spectrum, as well as in the acoustic-optical and optical-optical gap regions. The theoretical results are compared with results obtained from the application of an empirical adiabatic bond-charge model. Science Code : 404.05.01 Key Words : Density functional theory, Pseudo-potential, AIN(1 10) surface, Phonon Page Number: 69 Adviser : Prof. Dr. İrfan AKGÜN