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Thermodynamics and defect chemistry of substitutional and interstitial cation doping in layered α-V2O5.

Abstract

A systematic study of the location and energetics of cation dopants in α-V2O5 has been conducted using pair-potential methods, supplemented by first-principles calculations. The consequences of doping on intrinsic defect equilibria has been discussed and the effects of selected dopants on Li+ and Mg2+ diffusion energy barriers has been investigated.

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Publication details

The article was received on 06 Apr 2018, accepted on 04 May 2018 and first published on 11 May 2018


Article type: Communication
DOI: 10.1039/C8CP02187B
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
  • Open access: Creative Commons BY license
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    Thermodynamics and defect chemistry of substitutional and interstitial cation doping in layered α-V2O5.

    K. McColl, I. D. Johnson and F. Cora, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP02187B

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