Automated construction of symmetrized Wannier-like tight-binding models from ab initio calculations

Abstract

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.

Multi-scale approach to first-principles electron transport beyond 100 nm

“…[42] Another useful approximation is the Wannier Tight-Binding (WTB), where maximally localized Wannier functions (MLWF) are constructed ad-hoc to reproduce electronic bands from plane-wave DFT within optimized energy windows. [44][45][46][47][48][49] Once a system-specific parameterization is found, and good initial trial orbitals are defined, [50] one can use WTB to access samples containing hundreds of thousands of atoms. [51] The latter two tight-binding (TB) like approximations can be ultimately simplified by reducing the number of orbitals per atom to a minimum, and limiting the interaction range to only a few nearest neighbors in the lattice, fitting parameters by hand to experiments or ab-initio calculations.…”

Emergence of valley selectivity in monolayer tin(ii) sulphide

“…It should, however, be noted that there are other means of preserving symmetries with the WFs, which were not attempted in this work. 33,34…”

Topological Transition in Pb1-xSnxSe using Meta-GGA Exchange-Correlation Functional

“…To determine the real space Hamiltonian in the Wannier function basis, we have used the Slater-Koster interpolation scheme. Moreover, we have constructed the symmetrized relativistic Wannier tight-binding model using an independent python package wannhrsymm [52].…”