Lattice, elastic properties and Debye temperatures of ATiO3 (A = Ba, Ca, Pb, Sr) from first-principles

Structural and elastic properties of cubic single crystals as well as tetragonal, orthorhombic and rhombohedral of ATiO(3) (A = Ba, Ca, Pb, Sr) were investigated using the density function theory as implemented in pseudo-potential plane wave. Generalized gradient approximation (GGA) or Local Density Approximation (LDA) is employed in order to treat the exchange-correlation effects. The calculated equilibrium lattice parameters, the elastic properties and the bulk modulus for ATiO(3) are in good agreement with the available experimental data. In addition, the longitudinal sound velocity, transverse sound velocity and Debye temperature for ATiO(3) have been investigated, to our knowledge; no data are available in the literature for comparison. Our calculated results can be seen as a prediction for future investigations. (c) 2012 Elsevier B. V. All rights reserved.