Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 37, Issue 1-2, Pages 152-158Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2005.12.038
Keywords
relaxor ferroelectrics; lattice dynamics; density functional calculations
Categories
Ask authors/readers for more resources
We report first principles density functional calculations of the Born effective charges and electronic dielectric tensors for the relaxor PMN (PbMg1/3Nb2/3O3). Visualization of the Born charge tensors as charge ellipsoids have provided microscopic insights on the factors governing piezoelectric enhancements with polarization rotation. Several 15 and 30-atom ferroelectric and antiferroelectric supercells of PMN involving 1:2 and 1:1 chemical ordering have been studied. A cascading set of ferroelectric phonon instabilities lead to several low symmetry monoclinic structures. We find a ground state with a 15-atom unit cell with 1:2 chemical ordering along [111] with a monoclinic C2 structure. (c) 2006 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available