Compositional effect of zirconium on structural, electronical, elastic and thermodynamic properties of PbTi(1−x)ZrxO3

Abstract

The structural, electronic, elastic properties and the Debye temperature of PbTi(1−x)ZrxO3 compounds are investigated by using the first-principles plane-wave pseudopotential density function theory within the generalized gradient approximation (GGA). The lattice constants of the quaternary compounds PbTi(1−x)ZrxO3 increase with the increasing of Zr composition. The calculated lattice constants are found to agree with the available experimental data. The band structures show that those compounds have indirect band gap except x=0.65 and 0.75, and the composition dependence of band gap energy exhibits increasing trend. The calculated elastic constants indicate that all of the PbTi(1−x)ZrxO3 compounds are mechanically stable. The shear modulus, Young’s modulus Poisson’s ratio σ and the ratio B/G are also calculated. Finally, The averaged sound velocity (vm), the longitudinal sound velocity (vl), transverse sound velocity (vt) and the Debye temperature (θD) are obtained.