Condensed-Matter Physics & Materials Science Seminar

Weyl semimetals are crystalline materials that host pairs of chiral Weyl Fermions (WFs) as low energy excitations. Such WFs act as sources and sinks of Berry curvature and can contribute to many exotic transport properties. Recently, inversion symmetry broken transition metal dichalcogenide materials like MoTe2 and WTe2 have been predicted to host type-II WFs by DFT calculations and ARPES experiments. However, quantum oscillation experiments (QOE) disagree with the DFT calculations thus raising doubt about the existence of Weyl physics in these materials [1]. In order to address this discrepancy, we studied the role of electron interactions in Td-MoTe2 by employing DFT where the onsite Coulomb repulsion (Hubbard U) for the Mo 4d states is included within the DFT+U scheme. We found that in addition to explaining the QOE, inclusion of electron interaction is needed to explain the light-polarization dependence measured by ARPES [2]. We also found that while the number of Weyl points (WPs) and their position in the Brillouin Zone change as a function of U, a pair of such WPs very close to the Fermi level survive the inclusion of these important corrections. Our calculations suggest that the Fermi surface of Td-MoTe2 is in the vicinity of a correlations-induced Lifshitz transition which can be probed experimentally. If time allows, I will also present briefly our study of the interface between topological insulator and non-topological materials which are important for band engineering and studying emergent fundamental phenomena. References [1] D. Rhodes, R. Schonemann, N. Aryal, Q.R. Zhou et al., Bulk Fermi surface of the Weyl type-II semimetallic candidate ?-MoTe2, Phys. Rev. B 96, 165134 (2017). [2] N. Aryal and E. Manousakis, Importance of electron correlations in understanding the photo-electron spectroscopy and the Weyl character of MoTe2, Phys. Rev. B 99, 035123 (2019).