Browsing SCHOOL OF SCIENCE by Author "Songa, Carolyne"

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Ab initio study on Quasi-Binary Acetonitriletriide Sr3[C2N]2

Sifuna, James; . Manyali, George S; Wabululu, Elicah; Songa, Carolyne; Otieno, Alloysious; Sironik, Stephen (2020-01-07)

We report using density functional theory (DFT), the ground-state properties of the recently synthesized and characterized Sr3[C2N]2 crystal. The nearly colorless, centrosymmetric Sr3[C2N]2 crystallizes in a monoclinic ...
Low Born e ective Charges, High Covalency and Strong Optical Activity in X2+ 3 Bi3􀀀��N3􀀀�� (X=Ca,Sr,Ba) inverse-perovskites

Wakini, Jasmine; Songa, Carolyne; Chege, Stephen; Saouma, Felix O.; Wabululu, Elica; Nyawere, P.W.O; Odari, Victor; Sifuna, James; . Manyali, George S (2022-03-02)

We compute for the rst time a complete charge analysis (Bader and Born e ective) on X2+ 3 Bi3􀀀N3􀀀 (X=Ca,Sr,Ba). The crystals show a great electron sharing with little possibility of ferroelectricity. Inverse perovskites ...
Low Born e ective Charges, High Covalency and Strong Optical Activity in X2+ 3 Bi3􀀀��N3􀀀�� (X=Ca,Sr,Ba) inverse-perovskites

Wakini, Jasmine; Songa, Carolyne; Chege, Stephen; .Saouma, Felix O; Wabululu, Elica; Nyawere, P.W.O; Odari, Victor; Sifuna, James; Manyali, George S. (2022-03)

We compute for the rst time a complete charge analysis (Bader and Born e ective) on X2+ 3 Bi3􀀀N3􀀀 (X=Ca,Sr,Ba). The crystals show a great electron sharing with little possibility of ferroelectricity. Inverse perovskites ...

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