相关论文: Computational study of heavy group IV elements (Ge…
We present an analysis of bulk and surface electronic structures of thallium based ternary III-V-VI$_2$ series of compounds TlMQ$_2$, where M=Bi or Sb and Q=S, Se or Te, using the ab initio density functional theory framework. Based on…
Strongly correlated electrons at the verge of quantum criticality give rise to unconventional phases of matter and behaviors, with the discovery of new quantum critical materials driving synergistic advances in both experiments and theory.…
Graphene, topological insulators, and Weyl semimetals are three widely studied materials classes which possess Dirac or Weyl cones arising from either sublattice symmetry or spin-orbit coupling. In this work, we present a theory of a new…
In condensed-matter physics spin-orbit coupling (SOC) is a fundamental physical interaction, which describes how the electrons' spin couples to their orbital motion. It is the source of a vast variety of fascinating phenomena in solids such…
Three single-layer tetragonal silicon carbides (SiC), termed as T1,T2 and T3, are proposed by density functional theory (DFT) computations. Although the three structures have the same topological geometry, they show versatile electronic…
Materials with strong spin-orbit coupling have attracted attention following the prediction and subsequent discovery of strong two- and three-dimensional topological insulators in which a topological property of the bulk band structure of…
Two-dimensional layered transition metal dichalcogenide (TMDC) materials often exhibit exotic quantum matter phases due to the delicate coupling and competitions between the charge, lattice, orbital, and spin degrees of freedom.…
Spin-1 condensed matter systems characterized by the combination of a Dirac-like dispersion and flat bands are ideal for realizing high-temperature electronics and spintronic technologies in the absence of external magnetic field. In this…
Here we show that, in contrast to the observed surface states in well studied pnictogen chalcogenide van der Waals (vdW) topological insulators (TIs) with quintuple layer (QL) or septuple layer~(SL) structure, in superlattices, comprising…
Topological superconductors should be able to provide essential ingredients for quantum computing, but are very challenging to realize. Spin-orbit interaction in iron-based superconductors opens the energy gap between the $p$-states of…
Topological semimetals such as Weyl or Dirac semimetals with superconductivity have emerged as a new class of topological materials to realize and study Majorana Fermion. This article reports the Density Functional Theory (DFT) calculated…
While electrical compatibility constraints normally prevent head-to-head (HH) and tail-to-tail (TT) domain walls from forming in ferroelectric materials, we propose that such domain walls could be stabilized by intentional growth of atomic…
We study topological properties of density wave states with broken translational symmetry in two-dimensional multi-orbital systems with a particular focus on t$_{2g}$ orbitals in square lattice. Due to distinct symmetry properties of…
Electrons hopping on the sites of a three-dimensional pyrochlore lattice are shown to form topologically non-trivial insulating phases when the spin-orbit (SO) coupling and lattice distortions are present. Of 16 possible topological classes…
Aiming at the future spintronics device applications of the spin-polarized surface states in three-dimensional topological insulator, a highly insulating bulk state and a tunable Dirac cone surface state are required. Here we employ a slab…
The superconducting (SC) state of iron-based compounds in both tetragonal and orthorhombic phases is studied on the basis of an effective Hamiltonian composed of the kinetic energy including the five Fe 3d-orbitals, the orthorhombic…
$\alpha$-Sn is an elemental topological material, whose topological phases can be tuned by strain and magnetic field. Such tunability offers a substantial potential for topological electronics. However, InSb substrates, commonly used to…
Crystalline semimetals with certain space group symmetries may possess unusual electronic structure topology, distinct from the conventional Weyl and Dirac semimetals. Characteristic property of these materials is the existence of…
Topologically trivial insulators can be classified into atomic insulators (AIs) and obstructed atomic insulators (OAIs) depending on whether the Wannier charge centers are localized or not at spatial positions occupied by atoms. An OAI can…
Group-IV monochalcogenides have attracted much attention due to their potential of ferroelectric and multiferroic properties. Recently, centrosymmetric gamma-phase GeSe in a double-layer honeycomb lattice has been theoretically predicted,…