Related papers: Towards Non-van der Waals 2D Topological Insulator…
In this letter, we predict the emergence of non-trivial band topology in the family of XX'Bi compounds having $P\overline{6}2m$ (\# 189) space group. Using first principles calculations within hybrid functional framework, we demonstrate…
We report on microscopic tight-binding modeling of surface states in Bi$_2$Se$_3$ three-dimensional topological insulator, based on a sp$^3$ Slater-Koster Hamiltonian, with parameters calculated from density functional theory. The effect of…
Two-dimensional (2D) van der Waals (vdW) materials show a range of profound physical properties that can be tailored through their incorporation in heterostructures and manipulated with external forces. The recent discovery of long-range…
The electronic structure of semiconducting 2D materials such as transition metal dichalcogenides (TMDs) is known to be tunable by its environment, from simple external fields applied with electrical contacts up to complex van der Waals…
Our theoretical study unfolds the topological phase transitions (within bands of the Moir\'e super-lattice) in small angle twisted double bilayer graphene (tDBLG) under the influence of external gate voltage and intrinsic spin-orbit…
Searching for controllable topological phase by means of external stimuli in two-dimensional (2D) material-based van der Waals (vdW) heterostructures is currently an active field for both the underlying physics and practical applications.…
We investigate the lattice and electronic structures of the bulk and surface of the prototypical layered topological insulators Bi$_2$Se$_3$ and Bi$_2$Te$_3$ using ab initio density functional methods, and systematically compare the results…
Bi$_2$Se$_3$, a layered three dimensional (3D) material, exhibits topological insulating properties due to presence of surface states and a band gap of 0.3 eV in the bulk. We study the effect hydrostatic pressure $P$ and doping with rare…
A broad family of the nowadays studied low-dimensional systems, including 2D materials, demonstrate many fascinating properties, which however depend on the atomic composition as well as on the system dimensionality. Therefore, the studies…
We employ the multi-orbital dynamical mean-field theory to examine the ground state of a three-orbital Hubbard model with a relativistic spin-orbit coupling (SOC) at four electrons per site. We demonstrate that the interplay between the…
Recently, it was established that a two-dimensional electron system can arise at the interface between two oxide insulators LaAlO3 and SrTiO3. This paradigmatic example exhibits metallic behaviour and magnetic properties between…
By means of first-principles calculations and crystal structure searching techniques, we predict that a new NaCaBi family crystallized into the ZrBeSi-type structure (\ie $P6_{3}/mmc$) are strong topological insulators (STIs). Taking…
Based on the first-principles calculations and theoretical analysis, we investigate the electronic structures, topological phase transition (TPT) and topological properties of layered magnetic compound MnSb2Te4. It has the similar crystal…
Topological insulators are characterized by a nontrivial band topology driven by the spin-orbit coupling. To fully explore the fundamental science and application of topological insulators, material realization is indispensable. Here we…
In the recently discovered class of materials known as topological insulators, the presence of strong spin-orbit coupling causes certain topological invariants in the bulk to differ from their values in vacuum. The sudden change of…
Topological insulators are a class of band insulators with non-trivial topology, a result of band inversion due to the strong spin-orbit coupling. The transition between topological and normal insulator can be realized by tuning the…
We reveal a class of three-dimensional $d$-orbital topological materials in the antifluorite Cu$_2$S family. Derived from the unique properties of low-energy $t_{2g}$ states, their phases are solely determined by the sign of spin-orbit…
We have examined theoretically the electronic band structure and Fermi surface of tetragonal low-temperature superconductor Bi2Pd. Our main results are that (i) the Pd 4d and Bi 6p states determine the main peculiarities of the…
Two-dimensional topological insulators (2DTI) have attracted increasing attention during the past few years. New 2DTI with increasing larger spin-orbit coupling (SOC) gaps have been predicted by theoretical calculations and some of them…
Topological insulators host spin-polarized surface states born out of the energetic inversion of bulk bands driven by the spin-orbit interaction. Here we discover previously unidentified consequences of band-inversion on the surface…