TITLE:
First Principle Study of the Structural and Piezoelectric Properties of Perovskite ZrTi(PbO3)2 Materials for Naval SONAR
AUTHORS:
Owolabi Joshua Adeyemi, Gidado Mohammed Mawashi, Alhassan Shuaibu, Bamikole Johnson Akinade, Ugbe Raphael Ushiekpan
KEYWORDS:
Structural Properties, Perovskite ZrTi(PbO3)2 Density Functional Theory (DFT), Density Functional Perturbation Theory (DFPT), Local Density Approximation (LDA)
JOURNAL NAME:
Journal of Applied Mathematics and Physics,
Vol.7 No.2,
February
14,
2019
ABSTRACT: First principle calculation within the Density
Functional Theory (DFT) and Density Functional Perturbation Theory (DFPT) using
Local Density Approximation as implemented in Quantum ESPRESSO has been
significantly used to investigate the structural and Piezoelectric, properties
of Perovskite ZrTi(PbO3)2. From structural properties
calculation, the ground state total energy of -2417.12
eV has been obtained which led to an equilibrium lattice constant of a= 5.620Å for
ZrTi(PbO3)2. Our obtained optimized atomic positions and
atomic effective charge shows that the optimized ZrTi(PbO3)2 is stable and the Piezoelectric stress tensor is calculated using Berry-phase
approach within density functional perturbation theory (DFPT). From our
calculation, we have obtained the stress
tensor elements with values of d1,5 = 6.81, d3,1 = 1.69, and d3,3 = 6.18, which
is in agreement with the values obtained for tetragonal PbTiO3.