Prediction of polar ordered oxynitride perovskites

Physics – Condensed Matter – Materials Science

Scientific paper

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11 pages, 3 tables, 3 figures

Scientific paper

10.1063/1.2776370

Using a materials by design approach, the authors find a class of ordered
oxynitride piezoelectrics with perovskite structure. They predict that ordered
YSiO2N and YGeO2N are characterized by large nonlinear optic responses and by
some of the largest polarizations known to date.

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