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Abstract
In this paper, we develop a rigorous formulation of the local stress field. This approach can be used in conjunction with any first-principles method to study stress fields in complex bonded systems. In particular we investigate the induced stress fields resulting from the homogeneous deformations of tetragonal PbTiO3 and rhombohedral PbZrO3. As an extension of these findings we also compute the induced stress fields resulting from homogeneous deformation of the (100) and (111) orderings of Pb(Zr0.5Ti0.5)O3. The stress-field responses in these four materials are compared and their piezoelectric responses are discussed.
