We study fourfold rotation-invariant gapped topological systems with time-reversal symmetry in two and three dimensions (d=2, 3). We show that in both cases nontrivial topology is manifested by the presence of the (d-2)-dimensional edge states, existing at a point in 2D or along a line in 3D. For fermion systems without interaction, the bulk topological invariants are given in terms of the Wannier centers of filled bands and can be readily calculated using a Fu-Kane-like formula when inversion symmetry is also present. The theory is extended to strongly interacting systems through the explicit construction of microscopic models having robust (d-2)-dimensional edge states.

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We show that the electronic structure of the low-energy bands in the small angle-twisted bilayer graphene consists of a series of semi-metallic and topological phases. In particular we are able to prove, using an approximate low-energy particle-hole symmetry, that the gapped set of bands that exist around all magic angles have nontrivial topology stabilized by a magnetic symmetry, provided band gaps appearing at fillings of ±4 electrons per Moiré unit cell. The topological index is given as the winding number (a Z number) of the Wilson loop in the Moiré BZ. Furthermore, we also claim that, when the gapped bands are allowed to couple with higher energy bands, the Z index collapses to a stable Z2 index. The approximate, emergent particle-hole symmetry is essential to the topology of graphene: when strongly broken, non-topological phases can appear. Our paper underpins topology as the crucial ingredient to the description of low-energy graphene. We provide a 4-band short range tight-binding model whose 2 lower bands have the same topology, symmetry, and flatness as those of the twisted bilayer graphene, and which can be used as an effective low-energy model. We then perform large-scale (11000 atoms per unit cell, 40 days per k-point computing time) ab-initio calculations of a series of small angles, from 3 • to 1 • , which show a more complex and somewhat different evolution of the symmetry of the low-energy bands than that of the theoretical Moiré model, but which confirms the topological nature of the system.

The study of spatial symmetries was accomplished during the last century and had greatly improved our understanding of the properties of solids. Nowadays, the symmetry data of any crystal can be readily extracted from standard first-principles calculation. On the other hand, the topological data (topological invariants), the defining quantities of nontrivial topological states, are in general considerably difficult to obtain, and this difficulty has critically slowed down the search for topological materials. Here we provide explicit and exhaustive mappings from symmetry data to topological data for arbitrary gapped band structure in the presence of time-reversal symmetry and any one of the 230 space groups. The mappings are completed using the theoretical tools of layer construction and symmetry-based indicators. With these results, finding topological invariants in any given gapped band structure reduces to a simple search in the mapping tables provided.

Using magnetic band theory and topological indices obtained from Magnetic Topological Quantum Chemistry (MTQC), we have performed the first high-throughput calculations of 549 magnetic topological materials and have discovered 130 magnetic enforced semimetals and topological insulators, thereby enhancing by a factor of 10 the number of known magnetic topological materials. We use as our starting-point the Bilbao Magnetic Material Database, containing 549 non-ferromagnetic compounds whose magnetic structure and symmetry group have been painstakingly deduced from neutron-scattering experiments. This knowledge is crucial for correct ab initio calculations of the materials' band structure, which we have performed for each of those compounds -including complete phase diagrams at different values of Hubbard potential in LDA+U. Using an in-house code to be made publicly available for finding the magnetic co-representations at high symmetry points, we then feed this data into the topological machinery of MTQC to determine the topological materials, as well as the obstructed atomic limits. We then pick several candidates for showcasing new topological physics and analyze the topological trends in the materials upon varying interactions.

We employed ab initio calculations to identify a class of crystalline materials of MSi (M=Fe, Co, Mn, Re, Ru) having double-Weyl points in both their acoustic and optical phonon spectra. They exhibit novel topological points termed "spin-1 Weyl point" at the Brillouin zone center and "charge-2 Dirac point" at the zone corner. The corresponding gapless surface phonon dispersions are two helicoidal sheets whose isofrequency contours form a single noncontractible loop in the surface Brillouin zone. In addition, the global structure of the surface bands can be analytically expressed as double-periodic Weierstrass elliptic functions.

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By using first-principles calculations, we propose that ZrSiO can be looked as a three-dimensional (3D) oxide weak topological insulator (TI) and its single layer is a long-sought-after 2D oxide TI with a band gap up to 30 meV. Calculated phonon spectrum of the single layer ZrSiO indicates it is dynamically stable and the experimental achievements in growing oxides with atomic precision ensure that it can be readily synthesized. This will lead to novel devices based on TIs, the so called "topotronic" devices, operating under room-temperature and stable when exposed in the air. Thus, a new field of "topotronics" will arise. Another intriguing thing is this oxide 2D TI has the similar crystal structure as the well-known iron-pnictide superconductor LiFeAs. This brings great promise in realizing the combination of superconductor and TI, paving the way to various extraordinary quantum phenomena, such as topological superconductor and Majorana modes. We further find that there are many other isostructural compounds hosting the similar electronic structure and forming a W HM -family with W being Zr, Hf or La, H being group IV or group V element, and M being group VI one.