Structural dependence of electric field gradients in Pb(Zr1xTix)O3 from first principles

Dandan Mao, Eric J. Walter, Henry Krakauer, and Zhigang Wu
Phys. Rev. B 76, 014105 – Published 12 July 2007

Abstract

First-principles all-electron density functional theory calculations of electric field gradients (EFGs) are presented for PbTiO3 and structural models of Pb(Zr12Ti12)O3. Calculations were carried out as a function of B-site chemical ordering, applied strain, and imposed symmetry. Large changes in the EFGs are seen as the electric polarization rotates between the tetragonal and monoclinic structures. The onset of polarization rotation in Cm symmetry strongly correlates with the shearing of the TiO6 octahedra, and there is a sharp change in slope in plots of Ti EFGs vs octahedral distortion index. Trends in the calculated oxygen EFGs are consistent with recent nuclear magnetic resonance (NMR) measurements, which indicate significant sensitivity of oxygen NMR peaks to changes in the local structure as a function of Ti concentration. Calculated Ti EFGs are considerably larger than those inferred from the NMR measurements. Based on comparisons with experiment, the calculated results are interpreted in terms of static and dynamic structural models of Pb(Zr1xTix)O3.

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  • Received 13 April 2007

DOI:https://doi.org/10.1103/PhysRevB.76.014105

©2007 American Physical Society

Authors & Affiliations

Dandan Mao, Eric J. Walter, and Henry Krakauer*

  • Department of Physics, College of William and Mary, Williamsburg, Virginia, 23187-8795, USA

Zhigang Wu

  • Computational Nanoscience Group, University of California at Berkeley, Berkeley, California, 94720, USA

  • *hxkrak@wm.edu

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Vol. 76, Iss. 1 — 1 July 2007

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