135
Views
4
CrossRef citations to date
0
Altmetric
Original Articles

Elastic Properties and Debye Temperature of Zn Doped PbTiO3 from First Principles Calculation

&
Pages 59-65 | Received 23 Jul 2013, Accepted 12 Jan 2014, Published online: 23 May 2014

References

  • G. Shirane, R. Pepinsky, and B.C. Fraze, X-ray and neutron diffraction study of ferroelectric PbTiO3. Acta Crystallogr. 9, 131 (1956).
  • A.J. Moulson, and J.M. Herbert, Electroceramics, 2nd ed., Wiley: Chichester; (2003).
  • E.C. Paris, M.F. C. Gurgel, T.M. Boschi, M.R. Joya, P.S. Pizani, A.G. Souza, E.R.A. Leite J.A. Varela, and E. Longo, Investigation on the structural properties in Er-doped PbTiO3 compounds: A correlation between experimental and theoretical results. J. Alloys and Compound. 462, 159. (2008).
  • M. Bonyani, A. Mirzaee, A. Barzegar, and M.R. Saeri, Effect of nano ZnO addition on microstructure and dielectric properties of Pb (Zn1/3Nb2/3) O3 PbTiO3–BaTiO3 (PZN–PT–BT) relaxor ferroelectric. Micro & Nano Letters. 7, 762–765. (2012).
  • R.E. Cohen, and H. Krakauer, Lattice dynamics and origin of ferroelectricity in BaTiO3: Lanearized augmented plane wave total energy calculations. Phys. Rev. B. 42, 6416 (1990).
  • S.M. Hosseini, T. Movlarooy, and A. Kompany, First-principles study of the optical properties of the cohesive energy and the electronic properties of PbTiO3. Physica. B. 391, 316 (2007).
  • Y. Liu, G. Xu, C. Song, Z. Ren, G. Han, and Y. Zheng, First-principlesstudy of elastic properties in perovskite PbTiO3: Materials Scienceand Engineering A: Structural Materials, Properties, Microstructure and Processing. 472, 269–272 (2008).
  • B. Hammer, L.B. Hansen, and J.K. Norskov, Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals. Phys. Rev. B. 59, 7413 (1999).
  • R. Wongmaneerung, S. Choopanb, R. Yimnirun, and S. Ananta, Dielectric properties of PbTiO3/ZnO ceramic nanocomposites obtained by solid-state reaction method, J. Alloys and Compound. 509, 3547–3552 (2011).
  • S. Lazaro, E. Longo, J.R. Sambrano, and A. Beltran, Structural and electronic properties of PbTiO3 slabs. Surface Science. 552, 149–159 (2004).
  • D.E. Kim, S.L. Shang, and Z.K. Liu, Phase separation in metallic and mechanical properties of Fe-based ultrafine eutectic composites. Intermetallics. 18, 1164e1165 (2010).
  • X.R. Chen, X.F. Li, L.C. Cai, and J. Zhu, Pressure induced phase transition in ZnS. Solid State Commun. 139, 246 (2006).
  • N. Choudhury, E.J. Walter, A.I. Kolesnikov, and C.K. Loong, Large phonon band gap in SrTiO3 and the vibrational signatures of ferroelectricity in ATiO3 perovskites: First-principles lattice dynamics and inelastic neutron scattering. Phys. Rev. B. 77, 134111 (2008).
  • L. Jianping, L. Yang, and X. Wei, Lattice, elastic properties and Debye temperatures of ATiO3 (A = Ba, Ca, Pb, Sr) from first-principles. J. Alloys and Compounds. 549, 336 (2013).
  • S.F. Pugh, XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Philosophical Magazine. 45, 823–843 (1954).
  • I.R. Shein, and A.I. Ivanovskii, Elastic properties of quaternary oxypnictides LaOFeAs and LaOFeP as basic phases for new 26–52 K superconducting materials from first principles. Scr. Mater. 59, 1099 (2008).
  • O.L. Anderson, A simplified method for calculating the Debye temperature from elastic constants. J. Phys. Chem. Solids. 24, 909 (1963).
  • W.N. Lawless, N. Terutaro, M. Takashige, and S.L. Swartz, Specific Heat of Amorphous and Crystalline PbTiO3 at Low Temperatures. Phys. Soc. Jpn. 52, 207–214 (1983).
  • J. Long, L. Yang, and X. Wei, Lattice, elastic properties and Debye temperatures of ATiO3 (A = Ba, Ca, Pb, Sr) from first-principles. J. Alloys and Compounds. 549, 336–340 (2013).

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.