Momentum distribution and Compton profile across the metal-insulator transition in vanadium dioxide

ORAL

Abstract

Unstrained vanadium dioxide exhibits a temperature driven metal to insulator transition (MIT) at about 340 Kelvin at ambient pressure. This strongly correlated material with a structural phase transition is studied by means of diffusion Monte Carlo (DMC) in order to accurately capture the correlation effects. We calculate experimentally observable features across the MIT such as the momentum distribution and Compton profile. The main focus is on the differences in the momentum distributions and Compton profiles between the low temperature (monoclinic M1) and high temperature (rutile) phases. We compare DMC results with those from density functional theory to assess the role of electronic correlations.

*This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, as part of the Computational Materials Sciences Program.

–

Presenters

  • Ilkka Kylanpaa

    • Oak Ridge National Lab
    • Materials Science and Technology Division, Oak Ridge National Laboratory

Authors

  • Ilkka Kylanpaa

    • Oak Ridge National Lab
    • Materials Science and Technology Division, Oak Ridge National Laboratory

  • Olle Heinonen

    • Argonne National Lab.
    • Materials Science Division, Argonne Nat'l Lab; Northwestern-Argonne Institute of Science and Technology
    • Argonne National Lab
    • Argonne Natl Lab
    • Materials Science Division, argonne national laboratory
    • Materials Science Division, Argonne National Laboratory
    • Argonne National Laboratory

  • Paul Kent

    • Oak Ridge National Lab
    • Oak Ridge National Laboratory
    • Center for Nanophase Materials Sciences, Oak Ridge National Laboratory

  • Jaron Krogel

    • Oak Ridge National Lab
    • Materials Science and Technology Division, Oak Ridge National Lab
    • Materials Science and Technology Division, Oak Ridge National Laboratory
    • Oak Ridge National Laboratory