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Theoretical examination of stress fields in Pb(Zr_0.5Ti_0.5)O_3

Nicholas J. Ramer·E. J. Mele·A. M. Rappe
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Abstract

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.

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Nicholas J. Ramer, E. J. Mele, A. M. Rappe. 1997-04-24. Theoretical examination of stress fields in Pb(Zr_0.5Ti_0.5)O_3. https://arxiv.org/abs/cond-mat/9704201

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