相关论文: Half-Heusler Topological Insulators: A First-Princ…
Band structure calculations for Ba_2Cu_3O_4Cl_2 within the local density approximation (LDA) are presented. The investigated compound is similar to the antiferromagnetic parent compounds of cuprate superconductors but contains additional…
Employing ab initio electronic calculations, we propose a new type of two-dimensional (2D) topological insulator (TI), monolayer (ML) low buckled (LB) mercury telluride (HgTe) and mercury selenide (HgSe), with tunable band gaps. Monolayer…
The conductance of bulk metal--insulator--metal junctions is evaluated by the Landauer formula using an \textit{ab initio} electronic structure calculated using a plane-waves basis set within density-functional theory (DFT) and beyond,…
The electronic bands are classified according to their topology. We compute the connection and curvature for the electronic bands and show that the physical properties are determined by topological invariants which are equivalent to the…
This course-based primer provides newcomers to the field with a concise introduction to some of the core topics in the emerging field of topological band insulators in one and two dimensions. The aim is to provide a basic understanding of…
We present angle resolved photoemission experiments and scanning tunneling spectroscopy results on the doped topological insulator Cu0.2Bi2Te3. Quasi-particle interference (QPI) measurements, based on high resolution conductance maps of the…
The most favorable structure of the synthesized TiCoSb half-Heusler alloy is explored theoretically and experimentally, and the best structure for thermoelectric conversion is reported. Rietveld refinement of the X-ray diffraction data…
The structural and electronic properties of new structural cubic (GaN)$_1$/(ZnO)$_1$ superlattice have been investigated using two different theoretical techniques: the full potential-linearized augmented plane wave (FP-LAPW) method and the…
The local-density approximation (LDA), together with the half-occupation (transition state) is notoriously successful in the calculation of atomic ionization potentials. When it comes to extended systems, such as a semiconductor infinite…
Topological insulators are bulk semiconductors that manifest in-gap massless Dirac surface states due to the topological bulk-boundary correspondence principle [1-3]. These surface states have been a subject of tremendous ongoing interest,…
Seeking the criterion for diagnosing topological phases in real materials has been one of the major tasks in topological physics. Currently, bulk-boundary correspondence based on spectral measurements of in gap topological boundary states…
Taking into considerations the wide compositional stretch of Heusler alloys, the first principles density functional theory based calculations are excellently suitable for estimating the multifaceted properties of alkali metal based LiVSb…
Within density-functional theory, the local-density approximation (LDA) correlation functional is typically built by fitting the difference between the near-exact and Hartree-Fock (HF) energies of the uniform electron gas (UEG), together…
The homogeneous electron gas (HEG) is a key ingredient in the construction of most exchange-correlation functionals of density-functional theory. Often, the energy of the HEG is parameterized as a function of its spin density $n$, leading…
We report first-principles calculations, using the full potential linear augmented plane wave method, on six lead halide semiconductors, namely, CH3NH3PbI3, CH3NH3PbBr3, CsPbX3 (X=Cl, Br, I), and RbPbI3. Exchange is modeled using the…
Currently known topological insulators (TIs) are limited to narrow gap compounds incorporating heavy elements, thus severely limiting the material pool available for such applications. We show via first-principle calculations how a…
Since the experimental realisation of the integer quantised Hall effect in a two dimensional electron system subject to strong perpendicular magnetic fields in 1980, a central question has been the interrelation between the conductance…
Enhancing band convergence is an effective way to optimize the thermoelectric (TE) properties of materials. However, the temperature-induced band renormalization is commonly ignored. By employing the recently-developed electron-phonon…
The emergence of topologically non-trivial flat bands in moir\'e materials provides an opportunity to explore the interplay between topological physics and correlation effects, leading to the recent experimental realization of interacting…
Fractional topological insulators are electronic systems that carry fractionally charged excitations, conserve charge and are symmetric to reversal of time. In this review we introduce the basic essential concepts of the field, and then…