First-Principle Calculation on Misfit Layered Cobaltite and La-Doped Series

Xin Min Min; Xuchao Wang

doi:10.4028/www.scientific.net/AMR.652-654.554

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 652-654First-Principle Calculation on Misfit Layered...

First-Principle Calculation on Misfit Layered Cobaltite and La-Doped Series

Abstract:

The relations between electronic structure and thermoelectric property of misfit layered cobaltite of Ca3Co4O9 and La-doped series are studied from the calculation by density function and discrete variation method (DFT-DVM). The highest valence band (HVB) and the lowest conduction band (LCB) near Fermi level are only mainly from O 2p and Co 3d in Ca2CoO3 layer. Therefore, the semiconductor, or thermoelectric property of Ca3Co4O9 should be mainly from Ca2CoO3 layer, but have no direct relation to the CoO2 layer, which is consistent with that binary oxides hardly have thermoelectric property, but trinary oxide compounds have quite good thermoelectric property. With the amount of La-doped increase, the gap between HVB and LCB firstly decrease, then reaches the minimum, finally increase. The gap affects the thermoelectric property. Therefore, there is a best amount of Na-doped to improve thermoelectric property, which is consistent with the experiment.

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Advanced Materials Research (Volumes 652-654)

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554-558

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https://doi.org/10.4028/www.scientific.net/AMR.652-654.554

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January 2013

Authors:

Xin Min Min, Xuchao Wang

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Calculation, Cobaltite, First-Principle, Misfit Layered, Thermoelectric Property

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