Theory of Mott physics in 1T-NbSe2: An LDA+DMFT study

ORAL

Abstract

Transition metal dichalcogenides (TMDCs) often occur in two different crystal phases with octahedral (1T) and trigonal prismatic (2H) symmetry. For NbSe2, the 2H phase has been known to be the most stable and easier to synthesize polymorph. However, recently 1T-NbSe2 in the monolayer limit was synthesized epitaxially on a bilayer graphene and was suggested to be a Mott insulator [Yuki Nakata et al. NPG Asia Materials (2016) 8, e321] with √13 × √13 periodic density modulation. We perform ab-initio calculations to understand the emergence of an insulating behavior and charge density wave (CDW) in the monolayer 1T-NbSe2, which otherwise is predicted to be a metal in DFT and GW calculations. We provide an estimate for the local and non-local screened Coulomb interaction within the ab-initio formalism and present the findings of LDA+DMFT simulations that suggest the possibility of opening of a Mott insulating gap in the CDW phase.

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Presenters

  • Ebad Kamil

    Institut für Theoretische Physik, Universität Bremen, Institute for Theoretical Physics and Bremen Center for Computational Materials Science, University of Bremen

Authors

  • Ebad Kamil

    Institut für Theoretische Physik, Universität Bremen, Institute for Theoretical Physics and Bremen Center for Computational Materials Science, University of Bremen

  • Jan Berges

    Institut für Theoretische Physik, Universität Bremen, Institute for Theoretical Physics and Bremen Center for Computational Materials Science, University of Bremen

  • Gunnar Schönhoff

    Institut für Theoretische Physik, Universität Bremen, Institute for Theoretical Physics and Bremen Center for Computational Materials Science, University of Bremen, Institute for Theoretical Physics, University of Bremen, University of Bremen, Institute for theoretical Physics, University of Bremen

  • Malte Schueler

    Institut für Theoretische Physik, Universität Bremen, Institute for theoretical Physics, University of Bremen

  • Tim Wehling

    Institute for Theoretical Physics, University of Bremen, Institut für Theoretische Physik, Universität Bremen, Institute for theoretical Physics, University of Bremen