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Regensburg 2019 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 27: Methods in Computational Materials Modelling (methodological aspects, numerics)

MM 27.9: Vortrag

Mittwoch, 3. April 2019, 17:15–17:30, H44

Electronic structure and lithium storage mechanism of high-rate niobium oxide-based crystallographic shear phases from first principles — •Can P. Koçer1, Kent J. Griffith2,3, Clare P. Grey3, and Andrew J. Morris41Theory of Condensed Matter, Cavendish Laboratory, University of Cambridge — 2Department of Materials Science and Engineering, Northwestern University — 3Department of Chemistry, University of Cambridge — 4School of Metallurgy and Materials, University of Birmingham

Crystallographic shear phases of niobium oxide have shown unprecedented high-rate performance as high-voltage anodes for lithium ion batteries [1,2]. The electronic structure, lithium insertion mechanism, and lithium dynamics of these compounds remain relatively unexplored, largely due to their novelty and complexity. In this talk, I will present recent work by our group on the electronic structure and lithium insertion mechanism of crystallographic shear phases in the Wadsley-Roth family, including mixed-metal TiO2-Nb2O5, and WO3-Nb2O5 phases. Our work has explored interesting electron localisation-delocalisation transitions on n-type doping in the niobium suboxides [3], and provides a unified mechanistic picture for the structural changes in the entire family of crystallographic shear phases [4]. I will discuss challenges associated with modelling these materials, and will point out future directions for experimental and first-principles studies.

[1] K. J. Griffith et al., Nature 559, 556-563 (2018) [2] K. J. Griffith et al., Journal of the American Chemical Society 138, 8888 (2016) [3] C. P. Koçer et al. (in preparation) [4] C. P. Koçer et al. (in preparation)

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