Tight-binding model with sublattice-asymmetric spin-orbit coupling for square-net nodal line Dirac semimetals

Abstract

We study a 4-orbital tight-binding (TB) model for ZrSiS from the square sublattice generated by the Si atoms. After studying three other alternatives, we endow such model with a new effective spin-orbit coupling (SOC) consistent with {\em ab initio} dispersions around the Fermi energy ($E_F$) in four systematic steps: (1) We calculate the electronic dispersion of bulk ZrSiS using an implementation of density-functional theory (DFT) based on numeric atomic orbitals [{\em J. Phys.: Condens. Matter} {\bf 14}, 2745 (2002)] in which on-site and off-site SOC can be told apart. As a result, we determine that local SOC-induced band gaps around $E_F$ are predominantly created by the on-site contribution. (2) Gradually reducing the atomic basis set size, we then create an electronic band structure with 16 orbitals per unit cell (u.c.) which retains the qualitative features of the dispersion around $E_F$, including SOC-induced band gaps. (3) Zr is the heaviest element on this compound and it has a non-negligible contribution to the electronic dispersion around $E_F$; we show that it provides the strongest contribution to the SOC-induced band gap. (4) Using Löwdin partitioning approach, we project the effect of SOC onto the 4-orbital Hamiltonian. This way, we facilitate an effective SOC interaction that was explicitly informed by {\em ab initio} input.

arXiv comment15 pages, 12 figures

References in corpus (32)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Maximally localized Wannier functions: Theory and applications
• Numerical atomic orbitals for linear scaling
• Dirac Cone Protected by Non-Symmorphic Symmetry and 3D Dirac Line Node in ZrSiS
• Dirac Semimetals in Two Dimensions
• Topological classification of crystalline insulators through band structure combinatorics
• Electronic and optical properties of strained graphene and other strained 2D materials: a review
• Topological nodal-line fermions in ZrSiSe and ZrSiTe
• Large nonsaturating magnetoresistance and signature of non-degenerate Dirac nodes in ZrSiS
• Topological Semimetals from first-principles
• Tunability of the topological nodal-line semimetal phase in ZrSiX-type materials
• Topological Semimetals in Square-Net Materials
• Effects of metallic contacts on electron transport through graphene
• Structural phase transition and material properties of few-layer monochalcogenides
• Room Temperature Quantum Spin Hall Insulators with a Buckled Square Lattice
• The role of delocalized chemical bonding in square-net-based topological semimetals
• Flat optical conductivity in ZrSiS due to two-dimensional Dirac bands
• First-principles study of electron transport through the single-molecule magnet Mn12
• Strain gauge fields for rippled graphene membranes under central mechanical load: an approach beyond first-order continuum elasticity
• A moiré superlattice on the surface of a topological insulator
• A systematic study of stacked square nets: from Dirac fermions to material realizations
• Anisotropic Berry phase in the Dirac nodal-line semimetal ZrSiS: The effect of spin-orbit coupling
• Electronic band structure and surface states in Dirac semimetal LaAgSb${}_2$
• Twisted nodal wires and three-dimensional quantum spin Hall effect in distorted square-net compounds
• Origin of the butterfly magnetoresistance in ZrSiS
• Relativistic magnetic interactions from non-orthogonal basis sets
• Mesoscopic transport signatures of disorder-induced non-Hermitian phases
• Topological Antiferromagnetic Semimetal for Spintronics: A Case Study of a Layered Square Net System EuZnSb${}_2$
• Tunable Dirac points in a two-dimensional non-symmorphic wallpaper group lattice
• Higher Chern numbers in multilayer ($\mathcal{N}\ge 2$) Lieb lattices: Topological transitions and quadratic band crossing lines
• Two-atom-thin topological crystalline insulators lacking out of plane inversion symmetry