Density functional tight binding parametrization of CoSn toward high-throughput transport simulation

In this study, density functional tight binding (DFTB) parameter for CoSn were developed toward high-throughput atomistic transport simulation. The developed DFTB parameters based on Bayesian optimization reproduced band structure of hcp Co, α-Sn, β-Sn and CoSn. To validate capability of transport simulation with the developed DFTB parameters, anisotropic bulk resistivity of CoSn was simulated by DFTB based non equilibrium Green's function simulation with frozen phonon approach. Calculated resistivity along a -axis ρ a = 40.0 μΩ∙cm and c -axis ρ c = 3.2 μΩ∙cm successfully reproduced experimentally reported values. • DFTB parameters for CoSn were newly developed using Bayesian optimization. • Developed parameters accurately reproduced band structures of Co, Sn, and CoSn. • Reported anisotropic bulk resistivity of CoSn was reproduced by DFTB-NEGF.