First-principles electronic lifetimes and phonon-limited mobility in Si, Diamond, GaP, GaN and SnO₂

Correctly understanding and computing the electronic transport quantities is crucial for the discovery and developments of new functional materials. Within the Boltzmann transport formalism, the computation of the electrical conductivity of a material is usually performed using the constant relaxation time approximation. In this framework, the electronic lifetime is a parameter extracted either from experimental data or from various semi-empirical models. Only recently, ab initio computations of the electronic lifetimes due to electron-phonon interactions have been reported for various semiconductors and metals, making the full ab initio computation of the phonon-limited (intrinsic) conductivity of materials possible [1-2].
In this work, we compute the electronic lifetimes for Si, Diamond, GaP, GaN and SnO₂, and explain how they are used to compute the intrinsic conductivity within the semi-classical Boltzmann transport equation. We compare the lifetimes obtained with EPW [3] and ABINIT [4] and explore ways to reduce the computational load while keeping a similar accuracy for the electronic lifetimes.

[1] Phys. Rev. B 97, 121201 (2018)
[2] Phys. Rev. B 94, 155105 (2016)
[3] Comp. Phys. Comm. 209, 116-133 (2016)
[4] Comp. Phys. Comm. 205, 106-131 (2016)