Electronic Transport Coefficients from First Principles

The Kubo-Greenwood formalism has been employed successfully for the first-principle assessment of electronic transport coefficients at elevated temperatures and/or for disordered systems [1]. However, its application to crystalline systems closer to room temperature is still computationally prohibitive, since extremely large supercells are required to reach the bulk limit. In this work, we discuss the physical origin of this limitation and possible strategies to overcome it. In particular, we investigate to which extent the asymptotically exact extrapolation procedure [2] that we recently developed for the assessment of vibrational transport can be extended to electronic transport. For this purpose, we perform ab initio calculations both for direct (GaAs) and indirect semiconductors (Si) and critically discuss the obtained results with respect to existing experimental and theoretical data [3].
[1] M. French and T. R. Mattsson, Phys. Rev. B 90, 165113 (2014).
[2] C. Carbogno, R. Ramprasad, and M. Scheffler, Phys. Rev. Lett. 118, 175901 (2017).
[3] J. Zhou, B. Liao, and G. Chen, Semicond. Sci. Technol. 31, 043001 (2016).