Abstract
In this work, we have investigated the electronic and optical properties of the technologically important rare earth oxide compounds—X2O3 (X: Gd, Tb) using the density functional theory within the GGA. The band structure of X2O3 have been calculated along high symmetry directions in the first brillouin zone. The real and imaginary parts of dilectric functions and the other optical responses such as energy-loss function, the effective number of valence electrons and the effective optical dielectric constants of the rare earth sesquioxides (Gd2O3 and Tb2O3) were calculated.
Highlights
X2O3 (X:Gd, Tb) are the interesting materials from both fundamental and industrial perspectives and have a wide range of applications
All calculations have been carried out using the ab-initio total-energy and molecular-dynamics program VASP (Vienna ab-initio simulation program) developed at the Faculty of Physics of the University of Vienna [6]-[9] within the density functional theory (DFT) [10]
In the first step of our calculations, we have carried out the equilibrium lattice constants of Gd2O3, and Tb2O3 by minimizing the ratio of the total energy of the crystal to its volume using the experimental data [13] [15]
Summary
X2O3 (X:Gd, Tb) are the interesting materials from both fundamental and industrial perspectives and have a wide range of applications. They are thermodynamically stable, making them useful for corrosion resistive coating [1]-[5]. Their high refractive indices lead to applications in optics, such as antireflection coatings, switches, filters and modulators [1] [4]. Many properties of rare-earth sesquioxides are determined by their semicore f-levels. While being mainly localized on the rare-earth atoms and usually not participating in
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