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Electronic tunability in crystals with weakly-bound layers can be achieved through layer stacking order. One such example is MoTe$_2$, where the low-temperature orthorhombic T$_d$ phase is topological and host to Weyl quasiparticles. The…
Topological materials have been a main focus of studies in the past decade due to their protected properties that can be exploited for the fabrication of new devices. Among them, Weyl semimetals are a class of topological semimetals with…
The geometric phase (Berry phase) of an electronic wave function is the fundamental basis of the topological properties in solids. Modulating band structure provides a tuning knob for the Berry phase, and in the extreme case drives a…
The topological surface states of strained HgTe have been measured using high-resolution ARPES measurements. The dispersion of surface states form a Dirac cone, which origin is close to the top of the \ghh band: the top half of the Dirac…
We study the effect of the strain on the energy bands of TaIrTe4 sheet and the photocurrent in the Cu-TaIrTe4-Cu heterojunction by using the quantum transport simulations. It is found that the Weyl points can be completely broken with…
Novel materials with nontrivial electronic and photonic band topology are crucial for realizing novel devices with low power consumption and heat dissipation, and quantum computing free of decoherence. Here using first-principles approach,…
Tungsten ditelluride (WTe2) has attracted significant attention due to its interesting electronic properties, such as the unsaturated magnetoresistance and superconductivity. Recently, it has been proposed to be a new type of Weyl…
We report a combined theoretical and experimental study on TaIrTe4, a potential candidate of the minimal model of type-II Weyl semimetals. Unexpectedly, an intriguing node structure with twelve Weyl points and a pair of nodal lines…
Magnetic topological systems based on MnBi2Te4 have recently attracted significant attention due to their rich interplay between magnetism and topological electronic states. In this work, using density functional theory (DFT), we…
Topological phases in electronic structures contain a new type of topology, called fragile, which can arise, for example, when an Elementary Band Representation (Atomic Limit Band) splits into a particular set of bands. We obtain, for the…
We study the possibility of pressure-induced transitions from a normal semiconductor to a topological insulator (TI) in bismuth tellurohalides using density functional theory and tight-binding method. In BiTeI this transition is realized…
The temperature and strain dependences of the optical conductivity spectrum of hexagonal manganese telluride (MnTe) were measured, revealing absorption in the terahertz (THz) region from spin-split bands to acceptor levels. The temperature…
Based on the ab initio calculations, we show that MoTe2, in its low-temperature orthorhombic structure characterized by an X-ray diffraction study at 100 K, realizes 4 type-II Weyl points between the N-th and N+1-th bands, where N is the…
We carried out the measurements of magnetoresistance, magnetic susceptibility and specific heat on crystals of the low-dimensional transition metal telluride Ta$_4$Pd$_3$Te$_{16}$. Our results indicate that Ta$_4$Pd$_3$Te$_{16}$ is an…
We review recent theoretical progress in the understanding and prediction of novel topological semimetals. Topological semimetals define a class of gapless electronic phases exhibiting topologically stable crossings of energy bands.…
We present a comprehensive first-principles investigation of the structural, electronic, vibrational, and topological properties of tellurium across its dimensional hierarchy, including bulk trigonal Te-I, two-dimensional tellurene…
The first-principles band theory paradigm has been a key player not only in the process of discovering new classes of topologically interesting materials, but also for identifying salient characteristics of topological states, enabling…
Density functional theory calculations are carried out to study the electronic and topological properties of $M$P$X_3$ ($M$ = Mn, Fe, Co, Ni, and $X$ = S, Se) monolayers in the ferromagnetic (FM) metastable magnetic state. We find that FM…
The interplay of twist and strain in bilayer graphene enables the formation of moir\'e patterns and narrow bands that host correlated and topological phases. While magic-angle twisted bilayer graphene has been widely studied, strain…
As an ideal platform for studying interplays between symmetry, topology and magnetism, the magnetic topological insulator (MTI) MnBi2Te4 has attracted extensive attentions. However, its strong n-type intrinsic defects hinder the…