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.

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Motivated by the recent experimental discovery of superconductivity in the infinite-layer nickelate Nd0.8Sr0.2NiO2 [Li et al., Nature 572, 624 (2019)], we study how the correlated Ni 3d x 2 −y 2 electrons in the NiO2 layer interact with the electrons in the Nd layer. We show that three orbitals are necessary to represent the electronic structure around the Fermi level: Ni 3d x 2 −y 2 , Nd 5d 3z 2 −r 2 , and a bonding orbital made from an interstitial s orbital in the Nd layer and the Nd 5dxy orbital. By constructing a three-orbital model for these states, we find that the hybridization between the Ni 3d x 2 −y 2 state and the states in the Nd layer is tiny. We also find that the metallic screening by the Nd layer is not so effective in that it reduces the Hubbard U between the Ni 3d x 2 −y 2 electrons just by 10-20%. On the other hand, the electron-phonon coupling is not strong enough to mediate superconductivity of Tc ∼ 10 K. These results indicate that NdNiO2 hosts an almost isolated correlated 3d x 2 −y 2 orbital system. We further study the possibility of realizing a more ideal single-orbital system in the Mott-Hubbard regime. We find that the Fermi pockets formed by the Nd-layer states dramatically shrink when the hybridization between the interstitial s state and Nd 5dxy state becomes small. By an extensive materials search, we find that the Fermi pockets almost disappear in NaNd2NiO4 and NaCa2NiO3. arXiv:1909.03942v2 [cond-mat.supr-con]

Recent discoveries of topological phases realized in electronic states in solids have revealed an important role of topology, which ubiquitously appears in various materials in nature. Many well-known materials have turned out to be topological materials, and this new viewpoint of topology has opened a new horizon in material science. In this paper we find that electrides are suitable for achieving various topological phases, including topological insulating and topological semimetal phases. In the electrides, in which electrons serve as anions, the bands occupied by the anionic electrons lie near the Fermi level, because the anionic electrons are weakly bound by the lattice. This property of the electrides is favorable for achieving band inversions needed for topological phases, and thus the electrides are prone to topological phases. From such a point of view, we find many topological electrides, Y 2 C (nodal-line semimetal (NLS)), Sc 2 C (insulator with π Zak phase), Sr 2 Bi (NLS), HfBr (quantum spin Hall system), and LaBr (quantum anomalous Hall insulator), by using ab initio calculation. The close relationship between the electrides and the topological materials is useful in material science in both fields.

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).

Motivated by the recent discovery of superconductivity in the Sr-doped layered nickelate NdNiO2, we perform a systematic computational materials design of layered nickelates that are dynamically stable and whose electronic structure better mimics the electronic structure of high-Tc cuprates than NdNiO2. While the Ni 3d orbitals are self-doped from the d 9 configuration in NdNiO2 and the Nd-layer states form Fermi pockets, we find more than 10 promising compounds for which the self-doping is almost or even completely suppressed. We derive effective single-band models for those materials and find that they are in the strongly-correlated regime. We also investigate the possibility of palladate analogues of high-Tc cuprates. Once synthesized, these nickelates and palladates will provide a firm ground for studying superconductivity in the Mott-Hubbard regime of the Zaanen-Sawatzky-Allen classification. arXiv:1910.03974v1 [cond-mat.supr-con]

Ab initio low-energy effective Hamiltonians of two typical high-temperature copper-oxide superconductors, whose mother compounds are La2CuO4 and HgBa2CuO4, are derived by utilizing the multi-scale ab initio scheme for correlated electrons (MACE). The effective Hamiltonians obtained in the present study serve as platforms of future studies to accurately solve the low-energy effective Hamiltonians beyond the density functional theory. It allows further study on the superconducting mechanism from the first principles and quantitative basis without adjustable parameters not only for the available cuprates but also for future design of higher Tc in general. More concretely, we derive effective Hamiltonians for three variations, 1) one-band Hamiltonian for the antibonding orbital generated from strongly hybridized Cu 3d x 2 −y 2 and O 2pσ orbitals 2) two-band Hamiltonian constructed from the antibonding orbital and Cu 3d 3z 2 −r 2 orbital hybridized mainly with the apex oxygen pz orbital 3) three-band Hamiltonian consisting mainly of Cu 3d x 2 −y 2 orbitals and two O 2pσ orbitals. Differences between the Hamiltonians for La2CuO4 and HgBa2CuO4, which have relatively low and high critical temperatures Tc, respectively, at optimally doped compounds, are elucidated. The main differences are summarized as i) the oxygen 2pσ orbitals are farther (∼ 3.7 eV) below from the Cu d x 2 −y 2 orbital in case of the La compound than the Hg compound (∼ 2.4 eV) in the three-band Hamiltonian. This causes a substantial difference in the character of the d x 2 −y 2 -2pσ antibonding band at the Fermi level and makes the effective onsite Coulomb interaction U larger for the La compound than the Hg compound for the two-and one-band Hamiltonians. ii) The ratio of the second-neighbor to the nearest transfer t ′ /t is also substantially different (0.26 for the Hg and 0.15 for the La compound) in the one-band Hamiltonian. Heavier entanglement of the two bands in the two-band Hamiltonian implies that the 2-band rather than the 1-band Hamiltonian is more appropriate for the La compound. The relevance of the three-band description is also discussed especially for the Hg compound.I.

The van der Waals (vdW) materials with low dimensions have been extensively studied as a platform to generate exotic quantum properties [1][2][3][4][5][6]. Advancing this view, a great deal of attention is currently paid to topological quantum materials with vdW structures, which give new concepts in designing the functionality of materials. Here, we present the first experimental realization of a higher-order topological insulator by investigating a quasi-one-dimensional (quasi-1D) bismuth bromide Bi 4 Br 4 [7][8][9][10][11] built from a vdW stacking of quantum spin Hall insulators (QSHI) [12] with angle-resolved photoemission spectroscopy (ARPES). The quasi-1D bismuth halides can select various topological phases by different stacking procedures of vdW chains, offering a fascinating playground for engineering topologically non-trivial edge-states toward future spintronics applications.The Z 2 weak topological insulator (WTI) phases have been confirmed in the materials with stacked QSHI layers, where the side-surface becomes topologically non-trivial by accumulating helical edge states of QSHI layers [13,14]. Similarly, higher-order topological insulators (HOTIs) are expected to be built from stacking QSHIs, which, however, accumulate the 1D edge-states to develop 1D helical hinge-states in a 3D crystal [15,16]. Such HOTI phases have been theoretically predicted recently in materials previously regarded as trivial insulators under the Z 2 criterion by extending the topological classification to the Z 4 topological index [17][18][19][20][21][22]. To date, only one material has been experimentally confirmed to be in the higher-order topological phase, which is bulk bismuth [23]. However, bulk bismuth is a semimetal, which cannot become insulating even by carrier doping. Materials science is, therefore, awaiting the first experimental realization of a HOTI, which enables one to explore various quantum phenomena including spin currents around hinges and quantized conductance under the external fields.A quasi-1D bismuth bromide, Bi 4 Br 4 , with a bilayer structure of chains (Fig. 1b) is theoretically predicted to be a topological crystalline insulator of Z 2,2,2,4 = {0, 0, 0, 2}, protected by the C 2 -rotation symmetry [10,11,[19][20][21]. This state should develop 2D topological surface states in the cross-section (010) of the chains [24,25]. Significantly, theory also categorizes this system as a HOTI, and expects that 1D helical hinge-states emerge between the top-surface (001) and the side-surface (100) of a crystal due to the second-order bulk-boundary correspondence [10,11]. Nevertheless, the topological phase of Bi 4 Br 4 has