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- W2353111814 abstract "The electronic structure of Ca3Co2O6 and Cu-doped system are calculated using the functional and discrete variation method.The relation between the electronic structure,chemical bond and the thermoelectric property is discussed.The results indicate that the 1D Co-O chains play an important role in the electric property and the weak bond between Ca and O may induce the low thermal conductivity.The highest valence band(HVB)and the lowest conduction(LCB)are mainly offerred by Co3d,Cu3d and O2p atomic orbitals.The property of semiconductor is shown from the gap between HVB and LCB.The gap of Cu-doped system is less than that of Ca3Co2O6.The covalent and ionic bonds of Cu-doped system are both weaker than those of Ca3Co2O6.The thermoelectric property may be improved by adding Cu element into the system of Ca3Co2O6." @default.
- W2353111814 created "2016-06-24" @default.
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- W2353111814 date "2008-01-01" @default.
- W2353111814 modified "2023-09-23" @default.
- W2353111814 title "Quantum Chemical Calculation of Ca_3Co_2O_6 and Cu-doped System" @default.
- W2353111814 hasPublicationYear "2008" @default.
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