Print Email Facebook Twitter Strain engineering the topological type-II Dirac semimetal NiTe2 Title Strain engineering the topological type-II Dirac semimetal NiTe2 Author Ferreira, P. (Universidade de São Paulo) Rigotti Manesco, A.L. (TU Delft QN/Akhmerov Group; Universidade de São Paulo; Kavli institute of nanoscience Delft) Dorini, T. T. (Lorraine University) Correa, L. E. (Universidade de São Paulo) Weber, G. (Universidade de São Paulo) Machado, A. J.S. (Universidade de São Paulo) Eleno, L. T.F. (Universidade de São Paulo) Date 2021 Abstract In the present work, we investigate the electronic and elastic properties in equilibrium and under strain of the type-II Dirac semimetal NiTe2 using density functional theory. Our results demonstrate the tunability of Dirac nodes' energy and momentum with strain and that it is possible to bring them closer to the Fermi level, while other metallic bands are suppressed. We also derive a minimal 4-band effective model for the Dirac cones, which accounts for the aforementioned strain effects by means of lattice regularization, providing an inexpensive way for further theoretical investigations and easy comparison with experiments. On an equal footing, we propose the static control of the electronic structure by intercalating alkali species into the van der Waals gap, resulting in the same effects obtained by strain engineering and removing the requirement of in situ strain. Finally, evaluating the wave-function's symmetry evolution as the lattice is deformed, we discuss possible consequences, such as Liftshitz transitions and the coexistence of type-I and type-II Dirac cones, thus motivating future investigations. To reference this document use: http://resolver.tudelft.nl/uuid:206fc2d9-eb46-4cbf-8976-beafdf9583cb DOI https://doi.org/10.1103/PhysRevB.103.125134 ISSN 2469-9950 Source Physical Review B, 103 (12) Part of collection Institutional Repository Document type journal article Rights © 2021 P. Ferreira, A.L. Rigotti Manesco, T. T. Dorini, L. E. Correa, G. Weber, A. J.S. Machado, L. T.F. Eleno Files PDF PhysRevB.103.125134.pdf 5.45 MB Close viewer /islandora/object/uuid:206fc2d9-eb46-4cbf-8976-beafdf9583cb/datastream/OBJ/view