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First Principle Study of the Structural and Piezoelectric Properties of Perovskite ZrTi(PbO3)2 Materials for Naval SONAR

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Document pages: 10 pages

Abstract: First principle calculation within the DensityFunctional Theory (DFT) and Density Functional Perturbation Theory (DFPT) usingLocal Density Approximation as implemented in Quantum ESPRESSO has beensignificantly used to investigate the structural and Piezoelectric, propertiesof Perovskite ZrTi(PbO3)2. From structural propertiescalculation, the ground state total energy of -2417.12eV has been obtained which led to an equilibrium lattice constant of a= 5.620Å forZrTi(PbO3)2. Our obtained optimized atomic positions andatomic effective charge shows that the optimized ZrTi(PbO3)2 is stable and the Piezoelectric stress tensor is calculated using Berry-phaseapproach within density functional perturbation theory (DFPT). From ourcalculation, we have obtained the stresstensor elements with values of d1,5 = 6.81, d3,1 = 1.69, and d3,3 = 6.18, whichis in agreement with the values obtained for tetragonal PbTiO3.

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