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Issue 43, 2015
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Improved conductivity of NdFeO3 through partial substitution of Nd by Ca: a theoretical study

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Abstract

NdFeO3 is an important candidate material for gas sensors and intermediate-temperature solid oxide fuel cells (IT-SOFC). However, its low conductivity prohibits its applications. In this study, we report that the doping of Ca by partially replacing Nd can effectively increase its conductivity. Through the electronic structure analysis of Nd1−xCaxFeO3 (x = 0.00, 0.25, 0.50, 0.75 or 1.00) based on the first-principles density functional theory calculations, it is found that the hole states introduced by Ca substitution appear just above the Fermi level, which implies a high mobility of electrons/holes along the Fe–O–Fe bonding network. Specifically, it becomes easier to form O vacancies after Ca doping. Since the diffusion of O anions occurs through a vacancy hopping mechanism, the ion conductivity is also improved. These findings help us to gain an in-depth understanding of the colossally increased conductivity of Ca doped NdFeO3 and turn the electronic conduction for its practical application in gas sensors and IT-SOFC.

Graphical abstract: Improved conductivity of NdFeO3 through partial substitution of Nd by Ca: a theoretical study

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Publication details

The article was received on 07 Jul 2015, accepted on 28 Sep 2015 and first published on 28 Sep 2015


Article type: Paper
DOI: 10.1039/C5CP03941J
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Citation: Phys. Chem. Chem. Phys., 2015,17, 29097-29102
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    Improved conductivity of NdFeO3 through partial substitution of Nd by Ca: a theoretical study

    Y. Wang, Y. Wang, W. Ren, P. Liu, H. Zhao, J. Chen, J. Deng and X. Xing, Phys. Chem. Chem. Phys., 2015, 17, 29097
    DOI: 10.1039/C5CP03941J

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