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

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dc.contributor.author	Wakini, Jasmine
dc.contributor.author	Songa, Carolyne
dc.contributor.author	Chege, Stephen
dc.contributor.author	Saouma, Felix O.
dc.contributor.author	Wabululu, Elica
dc.contributor.author	Nyawere, P.W.O
dc.contributor.author	Odari, Victor
dc.contributor.author	Sifuna, James
dc.contributor.author	. Manyali, George S
dc.date.accessioned	2022-10-11T11:09:16Z
dc.date.available	2022-10-11T11:09:16Z
dc.date.issued	2022-03-02
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dc.identifier.uri	http://erepository.kafuco.ac.ke/123456789/138
dc.description.abstract	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 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 Bi3􀀀N3􀀀 (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.	en_US
dc.description.sponsorship	Masinde Muliro University of Science and Technology Grant No. MMU/URF/2022/1-026.	en_US
dc.language.iso	en	en_US
dc.title	Low Born e ective Charges, High Covalency and Strong Optical Activity in X2+ 3 Bi3􀀀��N3􀀀�� (X=Ca,Sr,Ba) inverse-perovskites	en_US
dc.type	Article	en_US