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The isotropic Compton profile difference across the phase transition of VO2

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Abstract

We studied the isotropic Compton profile of the prototypical oxide VO2 across the temperature induced electronic and structural phase transition at TC ≈ 340 K. We show that the phase transition leaves an observable signal, which facilitates Compton scattering studies of electronic structure and phase transitions in complex solids in powder form. We compare the experimental results with density functional theory calculations and find agreement in the shape of the difference profile, although the amplitude of the observed features is overestimated. The origin of the disagreement is discussed and we argue that it mainly originates mostly correlation effects beyond our current calculations and possibly to some extent from thermal motion.

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Author notes

  1. Kari O. Ruotsalainen

    Present address: Helmholtz-Zentrum Berlin, Berlin, Germany

  2. Keijo Hämäläinen

    Present address: University of Jyväskylä, Jyväskylä, Finland

Authors and Affiliations

  1. Department of Physics, University of Helsinki, PO Box 64, FI-00014, Helsinki, Finland

    Kari O. Ruotsalainen, Juho Inkinen, Tuomas Pylkkänen, Mikko Hakala, Keijo Hämäläinen & Simo Huotari

  2. ESRF – The European Synchrotron, 71 avenue des Martyrs, CS40220, 38043, Grenoble Cedex 9, France

    Thomas Buslaps

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  1. Kari O. Ruotsalainen
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  2. Juho Inkinen
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  4. Thomas Buslaps
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Correspondence to Kari O. Ruotsalainen.

Additional information

Contribution to the Topical Issue “Special issue in honor of Hardy Gross”, edited by C.A. Ullrich, F.M.S. Nogueira, A. Rubio, and M.A.L. Marques.

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Ruotsalainen, K.O., Inkinen, J., Pylkkänen, T. et al. The isotropic Compton profile difference across the phase transition of VO2. Eur. Phys. J. B 91, 225 (2018). https://doi.org/10.1140/epjb/e2018-90121-x

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  • DOI: https://doi.org/10.1140/epjb/e2018-90121-x

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