Abstract:We compute for the first time a complete charge analysis (Bader and Born effective) on X 2+3 Bi 3− N 3− (X=Ca,Sr,Ba). The crystals show a great electron sharing with little possibility of ferroelectricity. Inverse perovskites have been a center of attraction in the recent years and not much is known on the systems under this study. This research addressed some key missing components and decomponents like the hardness and optical spectrum in X 2+3 Bi 3− N 3− (X=Ca,Sr,Ba). The computed lattices slightly deviated… Show more
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