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First-principles and molecular-dynamics study of structure and bonding in perovskite-type oxynitrides ::::AB::::O::2::N (::::A:::: = Ca, Sr, Ba; ::::B:::: = Ta, Nb)

Holger Wolff, Richard Dronskowski. First-principles and molecular-dynamics study of structure and bonding in perovskite-type oxynitrides ::::AB::::O::2::N (::::A:::: = Ca, Sr, Ba; ::::B:::: = Ta, Nb). Journal of Computational Chemistry, 29(13):2260-2267, 2008. [doi]

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