Abstract:
We compute for the rst time a complete charge analysis (Bader and Born e ective) on
X2+
3 Bi3N3 (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 X2+
3 Bi3N3 (X=Ca,Sr,Ba).
The computed lattices slightly deviated from the parent perovskites indicating a future interfacing
under a proper substrate. We also found out that all the crystals under this study were semiconducting
with direct band gaps but plastic in nature due to strong covalency. The optical spectrum
revealed very strong activity in these crystals in the ultraviolet regime. The information herein will
de nitely guide the experimentalist in fabrication of these materials for novel functionalities.
