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Chern insulators are two-dimensional magnetic topological materials that conduct electricity along their edges via the one-dimensional chiral modes. The number of these modes is a topological invariant called the first Chern number C that defines the quantized Hall conductance as Sxy = Ce2/h. Increasing C is pivotal for the realization of low-power-consumption topological electronics, but there has been no clear-cut solution to this problem so far, with the majority of existing Chern insulators showing C = 1. Here, by using state-of-the-art theoretical methods, we propose an efficient approach for the realization of the high-C state in MnBi2Te4/hBN van der Waals multilayer heterostructures. We show that a stack of n MnBi2Te4 films with C = 1 intercalated by hBN monolayers gives rise to a high Chern number state with C = n, characterized by n chiral edge modes. This state can be achieved both under the external magnetic field and without it, both cases leading to the quantized Hall conductance Sxy = Ce2/h. Our results, therefore, pave the way to practical high-C quantized Hall systems.

Using relativistic spin-polarized density functional theory calculations we investigate magnetism, electronic structure and topology of the ternary thallium gadolinium dichalcogenides TlGdZ2 (Z= Se and Te) as well as superlattices on their basis. We find TlGdZ2 to have an antiferromagnetic exchange coupling both within and between the Gd layers, which leads to frustration and a complex magnetic structure. The electronic structure calculations reveal both TlGdSe2 and TlGdTe2 to be topologically trivial semiconductors. However, as we show further, a three-dimensional (3D) magnetic topological insulator (TI) state can potentially be achieved by constructing superlattices of the TlGdZ2/(TlBiZ2)n type, in which structural units of TlGdZ2 are alternated with those of the isomorphic TlBiZ2 compounds, known to be non-magnetic 3D TIs. Our results suggest a new approach for achieving 3D magnetic TI phases in such superlattices which is applicable to a large family of thallium rare-earth dichalcogenides and is expected to yield a fertile and tunable playground for exotic topological physics.

Using relativistic spin-polarized density functional theory calculations we investigate magnetism, electronic structure and topology of the ternary thallium gadolinium dichalcogenides TlGdZ2 (Z= Se and Te) as well as superlattices on their basis. We find TlGdZ2 to have an antiferromagnetic exchange coupling both within and between the Gd layers, which leads to frustration and a complex magnetic structure. The electronic structure calculations reveal both TlGdSe2 and TlGdTe2 to be topologically trivial semiconductors. However, as we show further, a three-dimensional (3D) magnetic topological insulator (TI) state can potentially be achieved by constructing superlattices of the TlGdZ2/(TlBiZ2)n type, in which structural units of TlGdZ2 are alternated with those of the isomorphic TlBiZ2 compounds, known to be non-magnetic 3D TIs. Our results suggest a new approach for achieving 3D magnetic TI phases in such superlattices which is applicable to a large family of thallium rare-earth dichalcogenides and is expected to yield a fertile and tunable playground for exotic topological physics.

A flat band in fermionic system is a dispersionless single-particle state with a diverging effective mass and nearly zero group velocity. These flat bands are expected to support exotic properties in the ground state, which might be important for a wide range of promising physical phenomena. For many applications, it is highly desirable to have such states in Dirac materials, but so far they have been reported only in some nonmagnetic Dirac systems. In this paper, we propose a realization of topologically protected spin-polarized flat bands generated by domain walls in planar magnetic topological insulators. Using first-principles material design, we suggest a family of intrinsic antiferromagnetic topological insulators with an in-plane sublattice magnetization and high Néel temperature. Such systems can host domain walls in a natural manner. For these materials, we demonstrate the existence of spin-polarized flat bands in the vicinity of the Fermi level and discuss their properties and potential applications.

Two heterostructures consisting of a Bi2Se3 topological insulator substrate and a CrI3 or CrBi2Se4 ferromagnetic insulator thin film have been theoretically studied. The calculated band structure indicates that both heterostructures exhibit the quantum anomalous Hall effect with the splitting of the topological surface state of 19 and 92 meV for CrI3/Bi2Se3 and CrBi2Se4/Bi2Se3, respectively. It has been shown that the band gap is determined primarily by the degree of localization of the wavefunction of the topological state in the ferromagnetic film. This degree of localization depends on the height and width of the interface barrier between the substrate and ferromagnetic material. Both the height and width of the interface barrier in the CrBi2Se4/Bi2Se3 system are similar to the respective characteristics of the van der Waals barrier in bulk Bi2Se3.

We report an ab initio study of the effect of pressure on vibrational and electronic properties of K3Bi and Rb3Bi in the cubic Fm3m structure. It is shown that the high-temperature cubic phase of K3Bi and Rb3Bi is dynamically unstable at T=0 but can be stabilized by pressure. The electronic spectra of alkali bismuthides are found to possess the bulk band touching at the Brillouin zone center and an inverted spin-orbit bulk band structure. Upon hydrostatic compression the compounds transform from the topologically nontrivial semimetal (K3Bi)/metal (Rb3Bi) into a trivial semiconductor (metal) with a conical Dirac-type dispersion of electronic bands at the point of the topological transition. In K3Bi the dynamical stabilization occurs before the system undergoes the topological phase transition.

The electronic structure and topological properties of the AIIMg2Bi2 (AII = Mg,Ca,Sr,Ba) compounds are theoretically studied with the use of exact exchange. It is found that the MgBi compound in the equilibrium state is a semimetal, whereas three other compounds are semiconductors with a direct fundamental band gap. It is predicted that the uniaxial deformation of three-component compounds results in transitions to topologically nontrivial phases: topological insulator and topological and Dirac semimetals. Owing to such a rich variety of topologically nontrivial phases, these compounds may be of interest for further theoretical and experimental studies.