Related papers: Half-Heusler Topological Insulators: A First-Princ…
Recently the presence of topologically protected edge-states in Bi$_{14}$Rh$_3$I$_9$ was confirmed by scanning tunnelling microscopy consolidating this compound as a weak 3D topological insulator (TI). Here, we present a…
Materials with reduced dimensionality offer beneficial density-of-states (DOS) profiles for thermoelectric energy conversion, but can be impractical in realistic devices. Encouragingly, bulk high-symmetry materials can also exhibit similar…
We present a systematic study that clarifies validity and limitation of current hybrid functionals in density functional theory for structural and electronic properties of various semiconductors and insulators. The three hybrid functionals,…
We study the Mott insulating phase of the one-dimensional Hubbard model using a local-density approximation (LDA) that is based on the Bethe Ansatz (BA). Unlike conventional functionals, the BA-LDA has an explicit derivative discontinuity.…
Band inversion is a known feature in a wide range of topological insulators characterized by a change of orbital type around a high-symmetry point close to the Fermi level. In some cases of band inversion in topological insulators, the…
Certain insulating materials with strong spin-orbit coupling can conduct currents along their edges or surfaces. This phenomenon arises from the non-trivial topological properties of the electronic band-structure, and is somewhat similar to…
The discovery of topological insulators (TIs), materials with bulk band gaps and protected cross-gap surface states, in compounds such as Bi2Se3 has generated much interest in identifying topological surface states (TSSs) in other classes…
We have experimentally realized novel space-time inversion (P-T) invariant Z2-type topological semimetal-bands, via an analogy between the momentum space and a controllable parameter space in superconducting quantum circuits. By measuring…
This study explores the structural stability, elastic, mechanical, electronic, thermophysical, magnetic, optical and lattice dynamic properties of VPdZ (Z= Ge, Sn) half Heusler alloys using density functional theory. The alloys show…
To resolve the controversial issue of the topological nature of the electronic structure of YbB$_{6}$, we have made a combined study using density functional theory (DFT) and angle resolved photoemission spectroscopy (ARPES). Accurate…
Double half-heusler alloys are the new class of compounds which can be seen as transmuted version of two single half-heusler with higher flexibility of tuning their properties. Here, we report a detailed study of thermoelectric (TE)…
One of the hallmarks of topological insulators is the correspondence between the value of its bulk topological invariant and the number of topologically protected edge modes observed in a finite-sized sample. This bulk-boundary…
Three-dimensional topological semimetals host a range of interesting quantum phenomena related to band crossing that give rise to Dirac or Weyl fermions, and can be potentially engineered into novel quantum devices. Harvesting the full…
The choice of exchange functional is a critical factor in determining the energy bandgap of semiconductors. Ab initio calculations using different exchange functionals, including the conventional generalized-gradient approximation (GGA)…
We present our angle resolved photoelectron spectroscopy (ARPES) and density functional theory results on quaternary topological insulator (TI) BiSbTe1.25Se1.75 (BSTS) confirming the non-trivial topology of the surface state bands (SSBs) in…
Topological insulators are new quantum states with helical gapless edge or surface states inside the bulk band gap.These topological surface states are robust against the weak time-reversal invariant perturbations, such as lattice…
Thin (6-7 quintuple layer) topological insulator Bi2Se3 quantum dot devices are demonstrated using ultrathin (2~4 quintuple layer) Bi2Se3 regions to realize semiconducting barriers which may be tuned from Ohmic to tunneling conduction via…
To investigate the physical characteristics of the half-Heusler BaHgSn molecule, we used theoretical calculations within the Density Functional Theory (DFT) framework utilizing the LSDA+mBJ technique in this study. Using the optimal lattice…
We study the half-breathing phonon in the three-band model of a high temperature superconductor, allowing for vibrations of atoms and resulting changes of hopping parameters. Two different approaches are compared. From the three-band model…
We present an ab initio relativistic k.p theory of the effect of magnetic exchange field on the band structure in the gap region of bulk crystals and thin films of three-dimensional layered topological insulators. For the field…