Wannier tight-binding models are effective models constructed from first-principles calculations. As such, they bridge a gap between the accuracy of first-principles calculations and the computational simplicity of effective models. In this work, we
extend the existing methodology of creating Wannier tight-binding models from first-principles calculations by introducing the symmetrization post-processing step, which enables the production of Wannier-like models that respect the symmetries of the considered crystal. Furthermore, we implement automatic workflows, which allow for producing a large number of tight-binding models for large classes of chemically and structurally similar compounds, or materials subject to external influence such as strain. As a particular illustration, these workflows are applied to strained III-V semiconductor materials. These results can be used for further study of topological phase transitions in III-V quantum wells.
The transition metal dipnictides TaAs2 , TaSb2 , NbAs2 and NbSb2 have recently sparked interest for exhibiting giant magnetoresistance. While the exact nature of magnetoresistance in these materials is still under active investigation, there are expe
rimental results indicating anisotropic negative magnetoresistance. We study the effect of magnetic field on the band structure topology of these materials by applying a Zeeman splitting. In the absence of magnetic field, we find that the materials are weak topological insulators, which is in agreement with previous studies. When the magnetic field is applied, we find that type-II Weyl points form. This result is found first from a symmetry argument, and then numerically for a k.p model of TaAs2 and a tight-binding model of NbSb2. This effect can be of help in search for an explanation of the anomalous magnetoresistance in these materials.
The intense theoretical and experimental interest in topological insulators and semimetals has established band structure topology as a fundamental material property. Consequently, identifying band topologies has become an important, but often challe
nging problem, with no exhaustive solution at the present time. In this work we compile a series of techniques, some previously known, that allow for a solution to this problem for a large set of the possible band topologies. The method is based on tracking hybrid Wannier charge centers computed for relevant Bloch states, and it works at all levels of materials modeling: continuous k.p models, tight-binding models and ab initio calculations. We apply the method to compute and identify Chern, Z2 and crystalline topological insulators, as well as topological semimetal phases, using real material examples. Moreover, we provide a numerical implementation of this technique (the Z2Pack software package) that is ideally suited for high-throughput screening of materials databases for compounds with non-trivial topologies. We expect that our work will allow researchers to: (a) identify topological materials optimal for experimental probes, (b) classify existing compounds and (c) reveal materials that host novel, not yet described, topological states.
Fermions in nature come in several types: Dirac, Majorana and Weyl are theoretically thought to form a complete list. Even though Majorana and Weyl fermions have for decades remained experimentally elusive, condensed matter has recently emerged as fe
rtile ground for their discovery as low energy excitations of realistic materials. Here we show the existence of yet another particle - a new type of Weyl fermion - that emerges at the boundary between electron and hole pockets in a new type of Weyl semimetal phase of matter. This fermion was missed by Weyl in 1929 due to its breaking of the stringent Lorentz symmetry of high-energy physics. Lorentz invariance however is not present in condensed matter physics, and we predict that an established material, WTe$_2$, is an example of this novel type of topological semimetal hosting the new particle as a low energy excitation around a type-2 Weyl node. This node, although still a protected crossing, has an open, finite-density of states Fermi surface, likely resulting in a plethora physical properties very different from those of standard point-like Fermi surface Weyl points.
