Multiphase modelling of Pb(Zr_1-xTi_x)O₃ structure

References

• P. Muralt, M. Kohli, T. Maeder, A. Kholkin, K. Brooks, N. Setter and R. Luthier, “Fabrication and characterization of PZT thin-film vibrators for micromotors,” Sensors and Actuators A: Physical, vol. 48, no. 2, pp. 157–165 (1995).
   Web of Science ®Google Scholar
• R. Moazzami, C. Hu and W. H. Shepherd, “Electrical characteristics of ferroelectric PZT thin films for DRAM applications,” IEEE Transactions on Electron Devices, vol. 39, no. 9, pp. 2044–2049 (Sep 1992).
   Web of Science ®Google Scholar
• G. H. Haertling, “Ferroelectric Ceramics: History and Technology,” Journal of the American Ceramic Society, vol. 82, no. 4, pp. 797–818 (1999).
   Web of Science ®Google Scholar
• J. F. Scott, K. Watanabe, A. J. Hartmann and R. N. Lamb, “Device models for PZT/PT, BST/PT, SBT/PT, and SBT/BI ferroelectric memories,” Ferroelectrics, vol. 225, no. 1, pp. 83–90 (1999).
   Web of Science ®Google Scholar
• A. Roelofs, T. Schneller, K. Szot and R. Waser, “Towards the limit of ferroelectric nanosized grains,” Nanotechnology, vol. 14, no. 2, p. 250 (2003).
   Web of Science ®Google Scholar
• S. Trolier-McKinstry and P. Muralt, “Thin film piezoelectrics for MEMS,” Journal of Electroceramics, vol. 12, no. 1–2, pp. 7–17 (2004).
   Web of Science ®Google Scholar
• M. K. Jeon, H. J. Chung, K. W. Kim, K. S. Oh and S. I. Woo, “Ferroelectric properties of Bi3.25Ce0.75Ti3 O 12 thin films prepared by a liquid source misted chemical deposition,” Thin Solid Films, vol. 489, no. 1, pp. 1–4 (2005).
   Web of Science ®Google Scholar
• B. Noheda, D. E. Cox, G. Shirane, J. A. Gonzalo, L. E. Cross and S.-E. Park, “A monoclinic ferroelectric phase in the Pb(Zr1−xTix)O3 solid solution,” Applied Physics Letters, vol. 74, no. 14, pp. 2059–2061 (1999).
   Web of Science ®Google Scholar
• G. Shirane, R. Pepinsky and B. C. Frazer, “X-Ray and Neutron Diffraction Study of Ferroelectric PbTiO3,” Phys. Rev., vol. 97, pp. 1179–1180 (Feb 1955).
   Web of Science ®Google Scholar
• O. Gindele, A. Kimmel, M. G. Cain and D. Duffy, “Shell Model force field for Lead Zirconate Titanate PbZr1-xTixO3,” The Journal of Physical Chemistry C, vol. 119, no. 31, pp. 17784–17789 (2015).
   Web of Science ®Google Scholar
• D. Phelan, X. Long, Y. Xie, Z.-G. Ye, A. M. Glazer, H. Yokota, P. A. Thomas and P. M. Gehring, “Single Crystal Study of Competing Rhombohedral and Monoclinic Order in Lead Zirconate Titanate,” Phys. Rev. Lett., vol. 105, p. 207601, Nov 2010).
   PubMed Web of Science ®Google Scholar
• A. M. Glazer, P. A. Thomas, K. Z. Baba-Kishi, G. K. H. Pang and C. W. Tai, “Influence of short-range and long-range order on the evolution of the morphotropic phase boundary in PbZr1-xTixO3,” Phys. Rev. B, vol. 70, p. 184123, Nov 2004).
   Web of Science ®Google Scholar
• N. Zhang, H. Yokota, A. M. Glazer, Z. Ren, D. Keen, D. S. A. Keeble, P. A. Thomas and Z.-G. Ye, “The missing boundary in the phase diagram of PbZr1−xTixO3,” Nat Commun, vol. 5, p. 5231 (2014).
   PubMed Web of Science ®Google Scholar
• J. Frantti, Y. Fujioka, A. Puretzky, Y. Xie, Z.-G. Ye and A. M. Glazer, “A statistical model approximation for perovskite solid-solutions: A Raman study of lead-zirconate-titanate single crystal,” Journal of Applied Physics, vol. 113, no. 17, pp. 174104–1–174104–11 (2013).
   Web of Science ®Google Scholar
• A. M. Glazer, K. Roleder and J. Dec, “Structure and disorder in single-crystal lead zirconate, PbZrO3,” Acta Crystallographica Section B, vol. 49, no. 5, pp. 846–852 (Oct 1993).
   Google Scholar
• L. Bellaiche, A. Garcia and D. Vanderbilt, “Finite-Temperature Properties of PbZr$1-xTixO3 Alloys from First Principles,” Phys. Rev. Lett., vol. 84, pp. 5427–5430 (Jun 2000).
   PubMed Web of Science ®Google Scholar
• R. Guo, L. E. Cross, S.-E. Park, B. Noheda, D. E. Cox and G. Shirane, “Origin of the High Piezoelectric Response in PbZr1-xTixO3,” Phys. Rev. Lett., vol. 84, pp. 5423–5426 (Jun 2000).
   PubMed Web of Science ®Google Scholar
• W. Dmowski, T. Egami, L. Farber and P. K. Davies, “Structure of Pb(Zr,Ti)O3 near the morphotropic phase boundary,” AIP Conference Proceedings, vol. 582, no. 1, pp. 33–44 (2001).
   Google Scholar
• D. L. Corker, A. M. Glazer, R. W. Whatmore, A. Stallard and F. Fauth, “A neutron diffraction investigation into the rhombohedral phases of the perovskite series PbZr1-xTixO3,” Journal of Physics: Condensed Matter, vol. 10, no. 28, p. 6251 (1998).
   Web of Science ®Google Scholar
• J. Ricote, D. L. Corker, R. W. Whatmore, S. A. Impey, A. M. Glazer, J. Dec and K. Roleder, “A TEM and neutron diffraction study of the local structure in the rhombohedral phase of lead zirconate titanate,” Journal of Physics: Condensed Matter, vol. 10, no. 8, p. 1767 (1998).
   Web of Science ®Google Scholar
• B. Noheda, L. Wu and Y. Zhu, “Low-temperature superlattice in monoclinic PbZr0.52Ti0.48O3,” Phys. Rev. B, vol. 66, p. 060103, Aug 2002).
   Web of Science ®Google Scholar
• D. Vanderbilt and M. H. Cohen, “Monoclinic and triclinic phases in higher-order Devonshire theory,” Phys. Rev. B, vol. 63, p. 094108, Jan 2001).
   Web of Science ®Google Scholar
• C. J. Pickard and R. J. Needs, “Aluminium at terapascal pressures,” Nature Materials, vol. 9, no. 8, pp. 624–7 (2010).
   PubMed Web of Science ®Google Scholar
• I. Grinberg, V. R. Cooper and A. M. Rappe, “Oxide chemistry and local structure of PbZrxTi1-xO3 studied by density-functional theory supercell calculations,” Phys. Rev. B, vol. 69, p. 144118, Apr 2004).
   Web of Science ®Google Scholar
• C. J. Pickard and R. J. Needs, “High-Pressure Phases of Silane,” Phys. Rev. Lett., vol. 97, p. 045504, Jul 2006).
   PubMed Web of Science ®Google Scholar
• C. J. Pickard and R. J. Needs, “Ab initio random structure searching,” Journal of Physics: Condensed Matter, vol. 23, no. 5, p. 053201 (2011).
   PubMed Web of Science ®Google Scholar
• G. Schusteritsch and C. J. Pickard, “Predicting interface structures: From SrTiO3 to graphene,” Physical Review B, vol. 90, p. 035424 (2014).
   Web of Science ®Google Scholar
• A. J. Bell, “Factors influencing the piezoelectric behaviour of PZT and other “morphotropic phase boundary” ferroelectrics,” Journal of Materials Science, vol. 41, no. 1, pp. 13–25 (2006).
   Web of Science ®Google Scholar
• J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou and K. Burke, “Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces,” Phys. Rev. Lett., vol. 100, p. 136406, Apr 2008).
   PubMed Web of Science ®Google Scholar
• G. Kresse and J. Hafner, “Ab initio molecular dynamics for liquid metals,” Phys. Rev. B, vol. 47, pp. 558–561 (Jan 1993).
   PubMed Web of Science ®Google Scholar
• G. Kresse and J. Hafner, “Ab initio molecular-dynamics simulation of the liquid-metal amorphous-semiconductor transition in germanium,” Phys. Rev. B, vol. 49, pp. 14251–14269 (May 1994).
   PubMed Web of Science ®Google Scholar
• G. Kresse and J. Furthmüller, “Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set,” Computational Materials Science, vol. 6, no. 1, pp. 15–50 (1996).
   Web of Science ®Google Scholar
• G. Kresse and J. Furthmuller, “Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set,” Phys. Rev. B, vol. 54, pp. 11169–11186 (Oct 1996).
   PubMed Web of Science ®Google Scholar
• P. E. Blochl, “Projector augmented-wave method,” Phys. Rev. B, vol. 50, pp. 17953–17979 (Dec 1994).
   PubMed Web of Science ®Google Scholar
• G. Kresse and D. Joubert, “From ultrasoft pseudopotentials to the projector augmented-wave method,” Phys. Rev. B, vol. 59, pp. 1758–1775 (Jan 1999).
   Web of Science ®Google Scholar
• H. Fu and R. Cohen, “Polarization rotation mechanism for ultrahigh electromechanical response in single-crystal piezoelectrics,” Nature, vol. 403, pp. 281–3 (2000).
   PubMed Web of Science ®Google Scholar