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: Alhassan Shuaibu Bamikole Johnson Akinade Gidado Mohammed Mawashi Owolabi Joshua Adeyemi Ugbe Raphael Ushiekpan
• 来源期刊: 应用数学与应用物理(英文)
• 学科: 化学
• 关键词: STRUCTURAL Properties PEROVSKITE ZrTi(PbO3)2 DENSITY FUNCTIONAL Theory (DFT) DENSITY FUNCTIONAL Perturbation Theory (DFPT) Local DENSITY Approximation (LDA)
• 年，卷（期）: 2019,（2）
• 页码范围: 271-280
• 页数: 10页
• 分类号: O6

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.