We study Weyl nodes in materials with broken inversion symmetry. We find based on first-principles calculations that trigonal Te and Se have multiple Weyl nodes near the Fermi level. The conduction bands have a spin splitting similar to the Rashba splitting around the H points, but unlike the Rashba splitting the spin directions are radial, forming a hedgehog spin texture around the H points, with a nonzero Pontryagin index for each spin-split conduction band. The Weyl semimetal phase, which has never been observed in real materials without inversion symmetry, is realized under pressure. The evolution of the spin texture by varying the pressure can be explained by the evolution of the Weyl nodes in k space.

We study dispersions of Fermi arcs in the Weyl semimetal phase by constructing an effective model. We calculate how the surface Fermi-arc dispersions for the top-and bottom surfaces merge into the bulk Dirac cones in the Weyl semimetal at both ends of the arcs, and show that they have opposite velocities. This result is common to general Weyl semimetals, and is also confirmed by a calculation using a tight-binding model. Furthermore, by changing a parameter in the system while preserving time-reversal symmetry, we show that two Fermi arcs evolve into a surface Dirac cone when the system transits from the Weyl semimetal to the topological insulator phase. We also demonstrate that choices of surface terminations affect the pairing of Weyl nodes, from which the Fermi arcs are formed.

We study a topological band degeneracy in non-Hermitian systems with parity-time (P T ) and parity-particle-hole (CP ) symmetries. In d-dimensional non-Hermitian systems, it is shown that (d − 1)-dimensional exceptional surfaces can appear from band touching thanks to P T or CP symmetry. We investigate the topological stability and zero-gap quasiparticles for the exceptional surfaces due to the band degeneracy. We also demonstrate the band degeneracy by using lattice models of a topological semimetal and a superconductor.

In nodal-line semimetals, the gaps close along loops in k space, which are not at high-symmetry points. Typical mechanisms for the emergence of nodal lines involve mirror symmetry and the π Berry phase. Here we show via ab initio calculations that fcc calcium (Ca), strontium (Sr) and ytterbium (Yb) have topological nodal lines with the π Berry phase near the Fermi level, when spin–orbit interaction is neglected. In particular, Ca becomes a nodal-line semimetal at high pressure. Owing to nodal lines, the Zak phase becomes either π or 0, depending on the wavevector k, and the π Zak phase leads to surface polarization charge. Carriers eventually screen it, leaving behind large surface dipoles. In materials with nodal lines, both the large surface polarization charge and the emergent drumhead surface states enhance Rashba splitting when heavy adatoms are present, as we have shown to occur in Bi/Sr(111) and in Bi/Ag(111).

Closing of a band gap of inversion-asymmetric semiconductors always leads either to a Weyl semimetal or to a nodal-line semimetal

We study second-order topological phases characterized by chiral symmetry in the absence of crystal symmetries. We investigate topological phase transitions of a model for the two-dimensional second-order topological insulators protected by chiral symmetry. By the theory of the phase transitions, we propose chiral-symmetric second-order topological semimetals. Various second-order topological semimetals can be obtained from the stacked two-dimensional second-order topological insulators with chiral symmetry. Moreover, we show that broken chiral symmetry allows a topological phase transition from the second-order topological semimetal to a second-order topological insulator with chiral hinge states in the three-dimensional system. We also demonstrate the secondorder topological phases by using a lattice model.

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. * motoaki.hirayama@riken.jp † murakami@stat.phys.titech.ac.jp for topological semimetals is usually difficult. Moreover, such degeneracies occur at generic k points; therefore, they may easily be overlooked in ab initio calculations, where the band structure is usually calculated only along high-symmetry lines. Thus, the search for topological semimetals has been an elusive issue.

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