First Principle Study of the Structural and Piezoelectric Properties of Perovskite ZrTi(PbO&amp;lt;sub&amp;gt;3&amp;lt;/sub&amp;gt;)&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt; Materials for Naval SONAR

Owolabi Joshua Adeyemi,Bamikole Johnson Akinade,Ugbe Raphael Ushiekpan,Gidado Mohammed Mawashi,Alhassan Shuaibu

doi:10.4236/jamp.2019.72022

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.

Highlights

IntroductionPerovskite oxides have wide range of structural, electrical and mechanical prop-
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)
We have successfully used First principle theory to contribute significantly to our understanding and systematically presented a theoretical study of the structural, piezoelectric properties of the Perovskite ZrTi(PbO3)2 materials based on Density Functional Theory (DFT) and Density Functional Perturbation Theory (DFPT) within Local Density Approximation

Summary

Introduction

Perovskite oxides have wide range of structural, electrical and mechanical prop-. The task of nanotechnology is the development and implementation of methods of research and modeling of nanoparticles [1]. A nanoparticle which is made up of nanomaterials is mostly based on dimension than the structures. The nanomaterials such as nanograins, nanolayers, nanofibers and perovskite can be classified into nanostructures. Nanostructure materials are characterized by different, better properties (e.g. optical, magnetic or mechanical) than their micro- or macro-structural analogues

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Conclusion