In the present work, we report an ab initio investigation of the structural, electronic and linear optical properties of (Na0.5Bi0.5)TiO3 (NBT) in its rhombohedral phase, using a Full Potential Augmented Plane Waves (FP-LAPW) method in the frame work of Density Functional Theory (DFT) with the TB-mBJ potential for a better description of the electronic properties. Firstly a Full structure optimization was performed with a relaxation of atomics positions to minimize the Hellmann-Feynman forces exerted over the atoms. The calculated lattice parameters of the rhombohedral phase of NBT are in very good agreement with experimental values with a deviation of 0.9%. The electronic density of states are presented and commented. The calculated band structure shows that our compound has an indirect band gap of 3.30eV. Furthermore, the optical properties were presented, compared with experimental ones present in the literature and commented.
In this study, samples of sodium bismuth titanate (Na0.5Bi0.5)TiO3 (NBT) have been prepared using the solid-state technique. Sintering was done at 1200 ºC for 4 h in air atmosphere. X-ray diffraction analysis carried out at room temperature showed the formation of a single-phase compound with a rhombohedral crystal system. Dielectric and Raman spectroscopic characterizations have been performed as a function of temperature. The dielectric study showed the existence of a diffuse phase transition around 330 ºC. The Raman spectra was fitted to the individual Raman peaks. The obtained peaks were analyzed by observing the changes in their respective peak positions and intensities with increasing of temperature. At high temperatures, the results showed discontinuous changes in the phonon frequencies across the rhombohedral-tetragonal transition.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.