Related papers: Half-Heusler Topological Insulators: A First-Princ…

We propose a model of three-dimensional topological insulators consisting of weakly coupled electron- and hole-gas layers with Rashba spin-orbit interaction stacked along a given axis. We show that in the presence of strong…

Renewable energy resources have emerged as the best alternatives to fossil fuel energy which are rapidly declining with time. Here, eight valence-electron count Half-Heusler(HH) alloys have been studied using reliable first principles…

For a set of ten crystalline materials (oxides and semiconductors), we compute the electronic band structures using the Tran-Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TB09) functional. The band widths and gaps are compared with those…

In this work we use density functional theory (DFT) to investigate the influence of semi-local exchange and correlation effects on the electronic and optical properties of zinc oxide. We find that the inclusion of such effects using the…

Half-Heusler systems host a plethora of different ground states, especially with non-trivial topology. However, there is still a lack of spectroscopic insight into the corresponding band inversion in this family. In this work, we locally…

The structural, electronic and magnetic properties of half-Heusler compounds XVSb (X $=$ Fe, Co and Ni) are investigated by using the density functional theory with generalized gradient approximation (GGA), and Tran-Blaha modified…

We show that hybrid structures of topological insulators and materials without topological protection can be employed to create perfectly conducting channels hosted in the non-topological part. These states inherit the topological…

We construct and apply an exchange-correlation functional for the one-dimensional Hubbard model. This functional has built into it the Luttinger-liquid and Mott-insulator correlations, present in the Hubbard model, in the same way in which…

From the analysis of the cyclotron resonance, we experimentally obtain the band structure of the three-dimensional topological insulator based on a HgTe thin film. Top gating was used to shift the Fermi level in the film, allowing us to…

We extend the Vanderbilt ultrasoft pseudopotential scheme by adding kinetic energy density terms, in order to use meta-GGA exchange potentials, such as the Becke-Johnson or Tran-Blaha potentials, in the planewave-pseudopotential…

The discovery of Heusler alloys has revolutionized the research field of intermetallics due to the ease with which one can derive potential candidates for multifunctional applications. During recent years, many half Heusler alloys have been…

We present a theoretical study of dispersion of states which form the bulk band-gap edges in the three-dimensional topological insulator Bi2Te3. Within density functional theory, we analyze the effect of atomic positions varying within the…

Strongly correlated analogues of topological insulators have been explored in systems with purely on-site symmetries, such as time-reversal or charge conservation. Here, we use recently developed tensor network tools to study a quantum…

Recent experimental discovery of fractional Chern insulator in moir\'e Chern band in twisted transition metal dichalocogenide homobilayers has sparked intensive interest in exploring the ways of engineering band topology and correlated…

We have performed ab-initio band structure calculations on more than two thousand half-Heusler compounds in order to search for new candidates for topological insulators. Herein, LiAuS and NaAuS are found to be the strongest topological…

Recently, hyperbolic lattices that tile the negatively curved hyperbolic plane emerged as a new paradigm of synthetic matter, and their energy levels were characterized by a band structure in a four- (or higher-)dimensional momentum space.…

Half-Heusler compounds are known for their various compositions and multifunctional properties including topological phases. In this study, we investigate the topological classification of this class of materials based on the ordering of…

Structural, electronic, and transport properties of ScNiSb, ScPdSb, and ScPtSb were investigated from first principles. Electronic band structures derived within the fully relativistic MBJLDA approach were compared with those obtained from…

We test local and semi-local density functionals for the electronic exchange for a variety of systems including atoms, molecules, and atomic chains. In particular, we focus on a recent universal extension of the Becke-Johnson exchange…

We formulate a spin-polarized van Leeuwen and Baerends (vLB) correction to the local density approximation (LDA) exchange potential [Phys. Rev. A 49, 2421 (1994)] that enforces the ionization potential (IP) theorem following Stein et al.…