JOURNAL OF ELECTRONIC MATERIALS, vol.46, no.10, pp.5827-5836, 2017 (SCI-Expanded)
The structural, mechanical, electronic and lattice dynamical properties of the PrYbO3 compound from the ABO(3)-type perovskite family have been investigated by performing the first-principles density functional theory calculations using the generalized-gradient approximation (GGA) with corrected Coulomb interactions (GGA+U). Structural parameters, formation energies and phase transition pressures for the five possible phases of this compound have been calculated. Then, the spin-dependent electronic band structure and corresponding density of states (DOS) have been plotted. Also, the shear modulus, Young's modulus, Poisson's ratio, G/B ratio, hardness and anisotropy factors have been calculated to investigate mechanical behavior of this material. Furthermore, the phonon dispersion curves have also been plotted as corresponding phonon PDOS. According to our calculations, the orthorhombic phase of the five phases of PrYbO3 is the most stable one and exhibits a half-metallic character, which can therefore be a candidate for spintronic applications.