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Nature Materials 1, 147 - 148 (2002)
doi:10.1038/nmat753

Computational materials science: Think locally, act globally

Karin M. Rabe1

  1. Karin M. Rabe is at the Department of Physics and Astronomy, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854-8019, USA e-mail: rabe@physics.rutgers.edu

New first-principles calculations reveal the range of atomic arrangements underlying the average crystallographic structure of a perovskite oxide, PZT. This work opens the door to understanding the exceptional physical behaviour of PZT and related systems.

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