Physics – Condensed Matter – Materials Science
Scientific paper
1997-04-23
Physics
Condensed Matter
Materials Science
8 pages, 8 figures Submitted to Ferroelectrics as part of Proceedings from the 1997 Williamsburg Workshop on Ferroelectrics, W
Scientific paper
In this paper, we develop a rigorous formulation of the local stress field. This approach can be used in conjuction with any first-principles method to study stress fields in complex bonded systems. In particular we investigate the induced stress fields resulting from homogeneous deformations for tetragonal PbTiO_3 and rhombohedral PbZrO_3. As an extension of these findings we also compute the induced stress fields resulting from homogeneous deformations of the (100) and (111) orderings of Pb(Zr_0.5Ti_0.5)O_3. The stress-field responses in these four materials are compared and their piezoelectric responses are discussed.
Mele Eugene J.
Ramer Nicholas J.
Rappe Andrew M.
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