J. Phys. IV France
Volume 128, September 2005
Page(s) 47 - 53

J. Phys. IV France 128 (2005) 47-53

DOI: 10.1051/jp4:2005128008

The role of Pb in piezoelectrics and possible substitutions for it

D.J. Singh1, M. Ghita2, S.V. Halilov3 and M. Fornari2

1  Condensed Matter Sciences Div., Oak Ridge National Laboratory, Oak Ridge, TN 37830, USA
2  Department of Physics, Central Michigan University, Mt. Pleasant, MI 48859, USA
3  R.J. Mears, LLC, 1100 Winter St., Waltham, MA 02451, USA

The interplay between the various patterns of structural instability that are related to the electromechanical coupling in ferroelectric perovskites is discussed using results of density functional based first principles calculations. We focus on two main issues: (1) the competition between tetragonal and rhombohedral ferroelectric states in A-site driven (tolerance factor, t<1) perovskites, and (2) the competition of ferroelectricity and antiferroelectric octahedral rotation. The role of Pb is reviewed in terms of cross gap hybridization of Pb 6p states with O 2p orbitals, and an alternate mechanism for reducing the tendency towards tilt instabilities in low tolerance factor perovskites based on frustration is discussed.

© EDP Sciences 2005