相关论文: Square selenene and tellurene: novel group VI elem…
Three-dimensional (3D) topological ferroelectric (FE) insulators, in which topological and FE orders naturally coexist, enable field-controlled spintronic devices. In this work, we predict a new structure of bismuth monohalides Bi4Br4 and…
The study of topological quantum materials for enhanced thermoelectric energy conversion has received significant attention recently. Topological materials (including topological insulators and Dirac/Weyl/nodal-line semi-metals) with unique…
Discovery and design of two-dimensional (2D) materials with suitable band gaps and high carrier mobility is of vital importance for photonics, optoelectronics, and high-speed electronics. In this work, based on first principles calculations…
We report first-principles results on the electronic structure of various silicene structures. For planar and simply buckled silicenes, we confirm their zero-gap nature and show a significant renormalization of their Fermi velocity by…
We report the synthesis and systematic studies of a new layered ternary telluride TaPdTe5 with quasi-one-dimensional PdTe2 chains. This compound crystalizes in a layered orthorhombic structure with space group Cmcm. Analysis of its curved…
2D topological insulators promise novel approaches towards electronic, spintronic, and quantum device applications. This is owing to unique features of their electronic band structure, in which bulk-boundary correspondences enforces the…
Silicene, the two-dimensional (2D) allotrope of silicon has very recently attracted a lot of attention. It has a structure that is similar to graphene and it is theoretically predicted to show the same kind of electronic properties which…
By means of ternary chemical potential phase diagram and phonon spectrum calculations, we propose that $M$Tl$_4$Te$_3$ ($M$ = Cd, Hg), the derivatives of Tl$_5$Te$_3$, are thermodynamically and dynamically stable in the body centered…
The recent discovery of topological insulators with exotic metallic surface states has garnered great interest in the fields of condensed matter physics and materials science. A number of spectacular quantum phenomena have been predicted…
The quasi-one-dimensional Chevrel phases, A$_2$Mo$_6$Se$_6$ (A = Tl, In, K, Rb, Cs), are of interest due to their atypical electronic properties. The Tl and In analogues undergo a superconducting transition whereas the alkali metal…
Bismuth telluride (Bi2Te3) and its alloys are the best bulk thermoelectric materials known today. The stacked quasi-two-dimensional (2D) layers of Bi2Te3 were also identified as topological insulators. In this paper we describe a method for…
Recently, unconventional materials (or obstructed atomic insulators) have attracted much attention owing to the unconventional feature of mismatch between Wannier centers and atomic positions. In this paper, we demonstrate that the trigonal…
Three-dimensional (3D) topological insulators (TI) are novel quantum materials with insulating bulk and topologically protected metallic surfaces with Dirac-like band structure. The spin-helical Dirac surface states are expected to host…
Two dimensional (2D) layered materials have recently gained renewed interest due to their exotic electronic properties along with high specific surface area. The prospects of exploiting these properties in sensing, catalysis, energy…
In investigating the topological electronic structures of monolayer $\alpha$-phase group V elements, we uncover a new topological phase, which is invisible in the symmetry-based topological quantum chemistry (TQC) as well as symmetry…
Silicene is a monolayer of silicon atoms forming a two-dimensional honeycomb lattice, which shares almost every remarkable property with graphene. The low energy structure of silicene is described by Dirac electrons with relatively large…
Topological superconductors host new states of quantum matter which show a pairing gap in the bulk and gapless surface states providing a platform to realize Majorana fermions. Recently, alkaline-earth metal Sr intercalated Bi2Se3 has been…
Two-dimensional (2D) materials may exhibit intriguing band structure features (e.g., Dirac points), that lay far away from the Fermi level. They are, thus, not usable in applications. The semiconducting 2D material PC6 has two Dirac cones…
Quantum spin Hall (QSH) effect is promising for achieving dissipationless transport devices due to the robust gapless states inside insulating bulk gap. Here, by using first-principles calculations, we discover group-IV chalcogenide Si2Te2…
Topological semimetals, such as Dirac, Weyl, or line-node semimetals, are gapless states of matter characterized by their nodal band structures and surface states. In this work, we consider layered (topologically trivial) insulating systems…