Topological semimetals studied by ab initio calculations

Abstract

In topological semimetals such as Weyl, Dirac, and nodal-line semimetals, the band gap closes at points or along lines in k space which are not necessarily located at high-symmetry positions in the Brillouin zone. Therefore, it is not straightforward to find these topological semimetals by ab initio calculations because the band structure is usually calculated only along high-symmetry lines. In this paper, we review recent studies on topological semimetals by ab initio calculations. We explain theoretical frameworks which can be used for the search for topological semimetal materials, and some numerical methods used in the ab initio calculations.

arXiv comment11 pages, 11 figures, to appear in J. Phys. Soc. Jpn

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• Higher-Order Topological Crystalline Insulating Phase and Quantized Hinge Charge in Topological Electride Apatite
• Evidence for bulk nodal loops and universality of Dirac-node arc surface states in ZrGeXc (Xc = S, Se, Te)
• Effective Hamiltonian of Topological Nodal Line Semimetal in Single-Component Molecular Conductor [Pd(dddt)${}_2$] from First-Principles
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• Anisotropic superconductivity in topological crystalline metal Pb${}_{1/3}$TaS${}_2$ with multiple Dirac fermions
• Trivial to nontrivial topology transition in rare-earth pnictides with epitaxial strain
• Efficient hydrogen evolution reaction due to topological polarization
• Electronic Structure of a Single-Component Molecular Conductor [Pd(dddt)${}_2$] (dddt = 5,6-dihydro-1,4-dithiin-2,3-dithiolate) under High Pressure
• Berry Phase of Dirac Nodal Line Semimetal in Single-Component Molecular Conductor
• A tight-binding model of an ambient-pressure molecular Dirac electron system
• Role of Velocity Field and Principal Axis of Tilted Dirac Cones in Effective Hamlitonan of Non-Coplanar Nodal Loop
• Quantum transport observed in films of magnetic topological semimetal EuSb${}_2$
• First-Principles Design of Halide-Reduced Electrides: Magnetism and Topological Phases
• Electric Transport of Nodal Line Semimetal in Single-Component Molecular Conductor
• Exploration of Altermagnetism in $\mathrm{Ru}{\mathrm{O}}_2$
• Characteristic singular behaviors of nodal line materials emerging in orbital magnetic susceptibility and Hall conductivity
• TopologicalNumbers.jl: A Julia package for topological number computation