相关论文: Half-Heusler Topological Insulators: A First-Princ…
Half-Heusler compounds have emerged as promising thermoelectric materials that offer huge compositional space to tune their thermoelectric performance. A class of stable half Heusler compounds formed from elements of three specific groups…
It has been proposed that topological insulators can be best characterized not as surface conductors, but as bulk magnetoelectrics that -- under the right conditions-- have a universal quantized magnetoelectric response coefficient…
Based on first-principles study, we report the finding of a new topological semimetal LiBaBi in half-Heusler phase. The remarkable feature of this nonmagnetic, inversion-symmetry-breaking material is that it consists of only simple $s$- and…
Homojunctions between Bi$_2$Se$_3$ and its Mn-doped phase are investigated as a sample geometry to study the influence of spin degrees of freedom on topological insulator properties. $n$ quintuple layers (QLs) of Bi$_2$Se$_3$ are grown…
We evaluate quantum corrections to conductivity in an electrically gated thin film of a three-dimensional (3D) topological insulator (TI). We derive approximate analytical expressions for the low-field magnetoresistance as a function of…
Exchange-correlation hole is a central concept in density functional theory. It not only provides justification for an exchange-correlation energy functional, but also serves as a local ingredient in nonlocal range-separation density…
Using the density functional theory combined with dynamical mean-field theory, we have performed systematic study of the electronic structure and its band topology properties of Ce$_3$Pt$_3$Bi$_4$ and Ce$_3$Pd$_3$Bi$_4$. At high…
Topological insulators are new states of quantum matter which can not be adiabatically connected to conventional insulators and semiconductors. They are characterized by a full insulating gap in the bulk and gapless edge or surface states…
The realization of the stable structure of Heusler compounds and the study of different properties is an important step for their potential application in spintronics and magnetoelectronic devices. In this paper, using the plane-wave…
Fe$_{2}$VAl and Fe$_{2}$TiSn are full Heusler compounds with non-magnetic ground state. The two compouds are good thermoelectric materials. PBE and LDA(PW92) are the two most commonly used density functionals to study the Heusler compounds.…
For a long time, band theory of solids has focused on the energy spectrum, or Hamiltonian eigenvalues. Recently, it was realized that the collection of eigenvectors also contains important physical information. The local geometry of…
Topological insulators are characterized by a nontrivial band topology driven by the spin-orbit coupling. To fully explore the fundamental science and application of topological insulators, material realization is indispensable. Here we…
In typical topological insulator (TI) systems the TI is bordered by a non-TI insulator, and the surrounding conventional insulators, including vacuum, are not generally treated as part of the TI system. Here, we implement the first material…
HgTe is a versatile topological material and has enabled the realization of a variety of topological states, including two- and three-dimensional (3D) topological insulators and topological semimetals. Nevertheless, a quantitative…
Band convergence is an effective strategy to improve the thermoelectric performance of complex bandstructure thermoelectric materials. Half-Heuslers are good candidates for band convergence studies because they have multiple bands near the…
The topology of insulators is usually revealed through the presence of gapless boundary modes: this is the so-called bulk-boundary correspondence. However, the many-body wavefunction of a crystalline insulator is endowed with additional…
We report a series of electronic structure calculations for CrN using different exchange correlation potentials: PBE, LDA+$U$, the Tran-Blaha modified Becke-Johnson, and hybrid functionals. In every case, our calculations show that the…
Half-Heusler compounds (space group Fm3m) has garnered increasing attention in recent years in the thermoelectric community. Three decades ago, refractory RNiSn half-Heusler compounds (R represents refractory metals such as Hf, Zr, Ti) were…
We provide a characterization of tunneling between coupled topological insulators in 2D and 3D under the influence of a ferromagnetic layer. We explore conditions for such systems to exhibit integer quantum Hall physics and localized…
We report the compositional dependence of the electronic band structure for a range of III-V alloys. Density functional theory with the PBE functional is insufficient to mimic the electronic gap energies at different symmetry points of the…