First-principles study of the optical properties of pure α-Al2O3 and La aluminates
Department of Physics, Ferdowsi University of Mashad (Electroceramic and Material Laboratory), Mashhad, Iran
Corresponding author: a firstname.lastname@example.org
Revised: 8 November 2004
Published online: 30 March 2005
The optical properties of high k-gate α-Al2O3 and the effect of doping La have been studied by first principles using the density functional theory. The calculations were performed using the full potential–linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA). The calculated optical properties and EEL spectrum yield a static refractive index of 1.64 and a plasmon energy of 21.6 eV for pure α-Al2O3. Substitution of La for Al increases the static refractive index to 1.73, but decreases the plasmon energy to 17.8 eV for the Al1.5La0.5O3 molecule.
PACS: 31.15.Ar – Ab initio calculations (atoms and molecules) / 78.20.-e – Optical properties of bulk materials and thin films / 78.20.Ci – Refractive index
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2005