Automatic ab initio calculations of electronic transport of semiconductors

We address the problem of calculating electronic transport quantities on semiconductors of technological interest (Si,GaAs,MoS2) with minimal user intervention. An important technical challenge is to accurately obtain quantities that depend on integrations on the band-structure. Several methods have been proposed based on Wannier functions or atomic orbitals with the drawback that they often require time-consuming user intervention. For automatic calculations, we use the Shankland-Koelling-Wood interpolation as implemented in the Boltztrap2[1] code. We will discuss some often seen interpolation artifacts, its limitation in reproducing band-crossings and how those affect the final results. We compare these with calculations done using a newly developed driver to obtain electron velocities within the Abinit[2] code on large k-point meshes integrated using the tetrahedron method. We will then show the importance of the accuracy of these quantities when performing calculations including the electronic lifetimes due to electron-phonon scattering.

[1] 1 G.K.H. Madsen, J. Carrete, and M.J. Verstraete, Computer Physics Communications 231, 140 (2018).
[2] X. Gonze, et al. Computer Physics Communications 205, 106 (2016).