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Pfrommer, B.G., Cote, M., Louie, S.G. and Cohen, M.L. (1997) Relaxation of Crystals with the Quasi-Newton Method. Journal of Computational Physics, 131, 233.
https://doi.org/10.1006/jcph.1996.5612

has been cited by the following article:

• 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.