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dc.contributor.authorMedina, S.
dc.contributor.authorObodo, K.O.
dc.contributor.authorZaoui, Y.
dc.contributor.authorBendaoud, H.
dc.contributor.authorBeldi, L.
dc.date.accessioned2020-06-04T11:50:09Z
dc.date.available2020-06-04T11:50:09Z
dc.date.issued2020
dc.identifier.citationMedina, S. et al. 2020. Ab initio studies of the structural, electronic and magnetic properties of stannite CuFe 2 -III-VI 4 (III = Al, Ga, In and VI = S, Se, Te) alloys. Computational condensed matters, 23: #e00459. [https://doi.org/10.1016/j.cocom.2020.e00459]en_US
dc.identifier.issn2352-2143 (Online)
dc.identifier.urihttp://hdl.handle.net/10394/34738
dc.identifier.urihttps://www.sciencedirect.com/science/article/abs/pii/S2352214320300058
dc.identifier.urihttps://doi.org/10.1016/j.cocom.2020.e00459
dc.description.abstractThe structural, magnetic and electronic properties of stannite CuFe2-III-VI4 (where III = Al, Ga, In and VI = S, Se, Te) quaternary alloys were investigated using the full-potential augmented plane wave and local states approach as implemented in the Wien2K. The effects of exchange and correlation functional were parameterized according to the generalized gradient approximation (GGA) and GGA + U approaches. The calculated lattice constants for these alloys are in reasonable agreement with available experimental data. We find that the band gap width decreases as the anion atomic number increase in the CuFe2-III-VI4 alloys while keeping the cation unchanged. The electronic density of states reveals different electronic character such as half-semiconducting, half-metallic and metallic depending on the cation (group III atom) or anion (group VI atom) considered. The magnetic moments within the GGA + U approach, for all the alloys considered (CuFe2AlS4, CuFe2AlSe4, CuFe2AlTe4, CuFe2GaS4, CuFe2GaSe4, CuFe2InS4, CuFe2InSe4 and CuFe2InTe4) are 8 μB except for CuFe2GaTe4 alloy, which is 7.95 μB. The observed magnetism in these alloys is mainly from the 3d states of Cu and Fe atoms. In conclusion, the study presents a theoretical investigation on the CuFe2-III-VI4 alloys within the GGA and GGA + U approachesen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.subjectHalf-semiconductingen_US
dc.subjectHalf-metallicen_US
dc.subjectFerromagnetismen_US
dc.subjectStanniteen_US
dc.subjectGGA + Uen_US
dc.titleAb initio studies of the structural, electronic and magnetic properties of stannite CuFe 2 -III-VI 4 (III = Al, Ga, In and VI = S, Se, Te) alloysen_US
dc.typeArticleen_US
dc.contributor.researchID33652295 - Obodo, Kingsley Onyebuchi


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