First-principles study of the optical properties of pure α-Al2O3 and La aluminates

S. M. Hosseini (), H. A. Rahnamaye Aliabad and A. Kompany

The European Physical Journal B: Condensed Matter and Complex Systems, 2005, vol. 43, issue 4, 439-444

Abstract: 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. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2005

Date: 2005
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DOI: 10.1140/epjb/e2005-00076-8

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