Density of states and geometrical structures of modified Lead zirconate titanate are investigated using density functional theory within local density approximation. The electronic properties and bond length variation have been studied in terms of electronic structure and bonding mechanism principles respectively. Hybridization between Ti 3d - O 2p states and ferroelectric distortion have been addressed as a theoretical approach, to rule the improvement of ferroelectric properties of Lead zirconate titanate. The analysis of Ga, Tl modified Lead zirconate titanate were found to diminish the hybridization between Ti 3d - O 2p states, the relaxed behavior lead to the reversal of the known ferroelectric distortion. Y, Ho, Yb and Lu modified Lead zirconate titanate compounds have a tendency to intense the ferroelectric stability, its exhibit higher hybridization between Ti 3d - O 2p states than pure Lead zirconate titanate, also the arrangement of the ions distortions is strongly the same as the more favoured ferroelectric states of Lead zirconate titanate.
If the inline PDF is not rendering correctly, you can download the PDF file here.
1. Bochenek D.; Surowiak Z.; Gavrilyachenko S.V.; Kupriyanov M. F. Multicomponent ceramic materials on the basis of pzt for the production of piezoelectric resonators. Arch. Acoust. 200530 87-107.
2. Brus B.; Ilczuk J.; Zarycka A.; Czerwiec M. Influence of domain structure on relaxation phenomena in the PZT ceramics. Functional materials200714 120-124.
3. Aksel E.; Jones Jacob L. Advances in Lead-Free Piezoelectric Materials for Sensors and Actuators. Sensors201010 1935-1954.
4. Rabe K.M.; Ghosez P.J. Ferroelectricity in PbTiO3 Thin Films: A First Principles Approach. J. Electroceram.20004 379-383.
5. Kour P.; Kumar P.; Manoranjan Kar.; Sinha S.K. Enhance of ferroelectric properties by modifying Pb2+ side by Mg2+ in PZT (52/48) ceramics. AIP Conf. Proc.20131512 1276-1277.
6. Pontes D.S.L.; Pontes F.M.; da Silva L.F.; Chiquito A.J.; Pizani P. S.; Longo E. Influence of a co-substituted A-site on structural characteristics and ferroelectricity of (Pb Ba Ca)TiO3 complex perovskites: analysis of local- medium- and long-range order. J. Sol-Gel Sci. Technol.201469 605–616.
7. Hussein R.K.; Mohamed El-Okr.; Bashter I.I.; Ibrahim M. First Principles’ Investigation of Electronic Properties of Hf Ag Cd Zn Ce Nd Sm-Modified Lead Zirconate Titanate. J. Comput. Theor. Nanos.201313 7661-7665.
8. Surowiak Z.; Czekaj D.; Fesenko E.; Razumovskaya O.; Reznichenko L.; Zakharchenko I. Influence of the Chemical Composition on the Physical Properties of Pzt-Type Piezoceramic Transducers. Molecular and Quantum Acoustics200324 183-209.
9. Cohen R.E. Origin of ferroelectricity in perovskite oxides. Nature1992358 136-138.
10. Shu H.B.; Zhou G.C.; Zhong X.L.; Sun L.Z.; Wang J.B.; Chen X.S.; Zhou Y.C. Effects of lattice strain and ion displacement on the bonding mechanism of the ferroelectric perovskite material BaTiO3: first-principles study. J. Phys. Condens. Matter.200719 276213 (14 pages).
11. Van Aken B.B.; Palstra T.T.M.; Filippetti A.; Spaldin. N.A. The origin of ferroelectricity in magnetoelectric YMnO3. Nat. Mater. 20043 164-170.
12. Watson G.W.; Parker S.C.; Kresse G. Ab initio calculation of the origin of the distortion of α-PbO. Phys. Rev. B.199959 8481-8486.
13. Franchini M.; Philipsen P.; van Lenthe E.; Visscher L. Accurate Coulomb Potentials for Periodic and Molecular Systems through Density Fitting. J. Chem. Theory Comput. 201410 1994–2004.
14. Liu S.-Y.; Shao Q.-S.; Yu D.-S.; Lü Y.-K.; Li D.-J.; Li Y.; Cao M.-S. First-principles study on the geometric and electronic structures and phase transition of PbZr1−xTixO3 solid solutions. Chin. Phys. B. 201322 article 017702.
15. Slouka C.; Andrejs L.; Fleig J. Defect chemistry and transport properties of Nd-doped Pb(ZrxTi1−x)O3. J. Electroceram.201433 1-9.