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- W2065829105 abstract "Electronic structures and chemical bonding in [Co10O11]8+ and [Co10O11]10.5+ clusters have been studied by ab initio molecular–orbital calculations using discrete-variational Xα cluster method in order to investigate the relationship between thermoelectric natures and electronic structures in Bi2−xPbxSr3Co2O9 (x=0.0 and 0.5). The most significant features are that O 2p band is hybridized with Co 3d orbital in the energy range of 5 to −15 eV. This result indicates the strong correlation between the thermoelectric performance in Bi2−xPbxSr3Co2O9 and Co 3d–O 2p hybridization near Fermi level. Therefore, Pb2+-substitution for Bi3+ yields high conductive materials by increasing the amount of ligand holes in t2g bands and the thermoelectric nature in Bi2−xPbxSr3Co2O9 is sensitive to Co 3d–O 2p hybridization near the Fermi level." @default.
- W2065829105 created "2016-06-24" @default.
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- W2065829105 date "2002-03-01" @default.
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- W2065829105 title "Electronic structures and chemical bonding of Bi2−xPbxSr3Co2O9 (x=0.0 and 0.5)" @default.
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- W2065829105 doi "https://doi.org/10.1016/s0167-577x(01)00480-3" @default.
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