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Acta Cryst. (2014). C70, 76-84  [ doi:10.1107/S2053229613027861 ]

Evolutionary search for new high-k dielectric materials: methodology and applications to hafnia-based oxides

Q. Zeng, A. R. Oganov, A. O. Lyakhov, C. Xie, X. Zhang, J. Zhang, Q. Zhu, B. Wei, I. Grigorenko, L. Zhang and L. Cheng

Synopsis: In order to enable computational discovery of novel high-k dielectric materials, we propose a fitness model (energy storage density) that includes the dielectric constant, bandgap, and intrinsic breakdown field. This model, used as a fitness function in conjunction with first-principles calculations and the global optimization evolutionary algorithm USPEX, efficiently leads to practically important results.


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