Low Born effective Charges, High Covalency and Strong Optical Activity in $X_3^{2+}$Bi${}^{3-}$N${}^{3-}$ ($X$=Ca,Sr,Ba) $inverse$-perovskites

Jasmine Wakini, Carolyne Songa, Stephen Chege +6

We compute for the first time a complete charge analysis (Bader and Born effective) on $X_3^{2+}$Bi${}^{3-}$N${}^{3-}$ ($X$=Ca,Sr,Ba). The crystals show a great electron sharing with l…