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• W1677977980 abstract "The variations in the atomic and electronic structures as well as the elastic properties of perovskite-type RRh3BX (R=Sc, Y, La, and Ce) compounds are understood as a function of X in terms of the changes in the cohesive energy and the covalent and ionic bonding using ab initio calculations. A strong covalent bonding is obtained between B 2p and Rh 4d orbitals in all cases. For R=Ce, f-d hybridization is significant and the Fermi level lies in a pseudogap similar to the case where B is replaced by C, leading to further possibilities of designing such compounds." @default.
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• W1677977980 date "2007-08-20" @default.
• W1677977980 modified "2023-10-17" @default.
• W1677977980 title "<i>Ab initio</i> studies of structural, elastic, and electronic properties of RRh3BX (R=Sc, Y, La, and Ce)" @default.
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• W1677977980 doi "https://doi.org/10.1063/1.2769758" @default.
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