2020/06/30 by Pedro P. Ferreira, Antonio L. R. Manesco, Thiago T. Dorini +7
Materials Science · Mathematics · Physics and Astronomy · #2D Materials and Applications #Band gap #Combinatorics #Condensed matter physics #Density functional theory #Dirac (video compression format) #Electronic band structure #Graphene research and applications #Lattice (music) #Mathematics #Molecule #Physics #Quantum mechanics #Semimetal #Topological Materials and Phenomena #Topology (electrical circuits) #Type (biology) #Wave function #cond-mat.mtrl-sci #cond-mat.supr-con #physics.comp-ph #van der Waals force
paper · pdf · doi:10.1103/physrevb.103.125134
published as Phys. Rev. B 103, 125134 (2021) · 14 pages, 13 figures
openalex created_date 2020/07/02 · arxiv created 2021/02/24 · openalex publication_date 2021/03/15 · arxiv updated 2021/03/16 · openalex updated_date 2026/08/06
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.