First Principle Study of the Structural and Piezoelectric Properties of Perovskite ZrTi(PbO<sub>3</sub>)<sub>2</sub>Materials for Naval SONAR
First Principle Study of the Structural and Piezoelectric Properties of Perovskite ZrTi(PbO<sub>3</sub>)<sub>2</sub>Materials for Naval SONAR作者机构：Department of Physics Nigerian Defence Academy Kaduna Nigeria Department of Physics Faculty of Science Kaduna State University Kaduna Nigeria Department of Physics Federal University Lafia Lafia Nigeria
出 版 物：《Journal of Applied Mathematics and Physics》 (应用数学与应用物理（英文）)
年 卷 期：2019年第7卷第2期
页 面：271-280页
主 题：Structural Properties Perovskite ZrTi(PbO3)2 Density Functional Theory (DFT) Density Functional Perturbation Theory (DFPT) Local Density Approximation (LDA)
摘 要：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= 5.620Åfor 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.
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