Atomic-level simulation of ferroelectricity in perovskite solid solutions

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  • M. Sepliarsky
    Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439
  • S. R. Phillpot
    Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439
  • D. Wolf
    Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439
  • M. G. Stachiotti
    Instituto de Fisica Rosario, CONICET-UNR, Rosario, Argentina
  • R. L. Migoni
    Instituto de Fisica Rosario, CONICET-UNR, Rosario, Argentina

説明

<jats:p>Building on the insights gained from electronic-structure calculations and from experience obtained with an earlier atomic-level method, we developed an atomic-level simulation approach based on the traditional Buckingham potential with shell model which correctly reproduces the ferroelectric phase behavior and dielectric and piezoelectric properties of KNbO3. This approach now enables the simulation of solid solutions and defected systems; we illustrate this capability by elucidating the ferroelectric properties of a KTa0.5Nb0.5O3 random solid solution.</jats:p>

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