Strain-engineering the topological type-II Dirac semimetal NiTe${}_2$

Abstract

In the present work, we investigated the electronic and elastic properties in equilibrium and under strain of the type-II Dirac semimetal NiTe${}_2$ using density functional theory (DFT). 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 supressed. 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 wavefunction'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.

14 pages, 13 figures

References in corpus (74)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• The electronic properties of graphene
• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Quantum Spin Hall Effect in Graphene
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• $Z_2$ Topological Order and the Quantum Spin Hall Effect
• Van der Waals Density Functional for General Geometries
• Necessary and Sufficient Elastic Stability Conditions in Various Crystal Systems
• Electronic Structure of Pyrochlore Iridates: From Topological Dirac Metal to Mott Insulator
• Topological Insulators in Three Dimensions
• Van der Waals density functionals applied to solids
• Weyl and Dirac Semimetals in Three Dimensional Solids
• Topological Insulators with Inversion Symmetry
• Discovery (theoretical prediction and experimental observation) of a large-gap topological-insulator class with spin-polarized single-Dirac-cone on the surface
• A topological Dirac insulator in a quantum spin Hall phase : Experimental observation of first strong topological insulator
• Discovery of a Weyl Fermion Semimetal and Topological Fermi Arcs
• Intrinsic Correlation between Hardness and Elasticity in Polycrystalline Materials and Bulk Metallic Glasses
• Type-II Weyl Semimetals
• Discovery of a Three-dimensional Topological Dirac Semimetal, Na3Bi
• Dirac semimetal and topological phase transitions in A3Bi (A=Na, K, Rb)
• High-throughput electronic band structure calculations: challenges and tools
• Theoretical Discovery/Prediction: Weyl Semimetal states in the TaAs material (TaAs, NbAs, NbP, TaP) class
• Observation of the chiral anomaly induced negative magneto-resistance in 3D Weyl semi-metal TaAs
• Ultrahigh mobility and giant magnetoresistance in the Dirac semimetal Cd${}_3$As${}_2$
• Chern semi-metal and Quantized Anomalous Hall Effect in HgCr2Se4
• First direct observation of Spin-textures in Topological Insulators : Spin-resolved ARPES as a probe of topological quantum spin Hall effect and Berry's phase
• Extremely large magnetoresistance and ultrahigh mobility in the topological Weyl semimetal NbP
• Superconductivity in Cu_xTiSe_2
• Topological response in Weyl semimetals and the chiral anomaly
• Experimental observation of topological Fermi arcs in type-II Weyl semimetal MoTe2
• Berry Curvature on the Fermi Surface: Anomalous Hall Effect as a Topological Fermi-Liquid Property
• Signatures of the Adler-Bell-Jackiw chiral anomaly in a Weyl Fermion semimetal
• Topological Semimetals
• Dirac Fermions in Solids - from High Tc cuprates and Graphene to Topological Insulators and Weyl Semimetals
• High-temperature surface superconductivity in topological flat-band systems
• Quantum anomalous Hall effect and related topological electronic states
• Lorentz-violating type-II Dirac fermions in transition metal dichalcogenide PtTe${}_2$
• Negative Magnetoresistance in Dirac Semimetal Cd3As2
• FermiSurfer: Fermi-surface viewer providing multiple representation schemes
• Weyl semimetal with broken time reversal and inversion symmetries
• Topological Semimetals Predicted from First-principles Calculations
• Experimental Realization of Type-II Dirac Fermions in PdTe${}_2$ Superconductor
• Type-II Dirac fermions in the PtSe${}_2$ class of transition metal dichalcogenides
• Gate-Tunable Negative Longitudinal Magnetoresistance in the Predicted Type-II Weyl Semimetal WTe2
• Extremely high magnetoresistance and conductivity in the type-II Weyl semimetals WP2 and MoP2
• TaIrTe4 a ternary Type-II Weyl semi-metal
• Experimental evidence of type-II Dirac fermions in PtSe2
• Ubiquitous formation of bulk Dirac cones and topological surface states from a single orbital manifold in transition-metal dichalcogenides
• Unconventional superconductivity in nearly flat bands in twisted bilayer graphene
• Chiral anomaly from strain-induced gauge fields in Dirac and Weyl semimetals
• Tuning the Charge Density Wave and Superconductivity in CuxTaS2
• Dispersion of Fermi arcs in Weyl semimetals and their evolutions to Dirac cones
• Inhomogeneous Weyl and Dirac semimetals: Transport in axial magnetic fields and Fermi arc surface states from pseudo Landau levels
• Extremely large magnetoresistance in a topological semimetal candidate pyrite PtBi2
• The extremely large magnetoresistance in the Candidate Type-II Weyl semimetal MoTe2
• Anisotropic Fermi Surface and Quantum Limit Transport in High Mobility 3D Dirac Semimetal Cd3As2
• Non-topological Origin of the Planar Hall Effect in Type-II Dirac Semimetal NiTe2
• Low-energy type-II Dirac fermions and spin-polarized topological surface states in transition-metal dichalcogenide NiTe${}_2$
• Nonlocal van der Waals functionals for solids: Choosing an appropriate one
• Z_2 and Chiral Anomalies in Topological Dirac Semimetals
• Hybrid Dirac Semimetal in CaAgBi Materials Family
• Flat band superconductivity in strained Dirac materials
• Manipulation of type-I and type-II Dirac points in PdTe2 superconductor by external pressure
• Superconductivity in Cu${}_x$IrTe${}_2$ induced by interlayer hybridization
• Fermi-crossing Type-II Dirac fermions and topological surface states in NiTe2
• Emergent superconductivity in two-dimensional NiTe${}_2$ crystals
• Qsymm: Algorithmic symmetry finding and symmetric Hamiltonian generation
• Properties and superconductivity in Ti-doped NiTe2 single crystals
• Bulk Fermi surfaces of the Dirac type-II semimetallic candidate NiTe2
• Rigid platform for applying large tunable strains to mechanically delicate samples
• A general route to form topologically-protected surface and bulk Dirac fermions along high-symmetry lines
• Elastic anisotropy and thermal properties of extended linear chain compounds MV${}_2$Ga${}_4$ (M = Sc, Zr, Hf) from ab-initio calculations
• Pressure-induced superconductivity in topological type II Dirac semimetal NiTe2

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