Disordered crystals from first principles II: Transport coefficients
Abstract
This is the second part of a project on the foundations of firstprinciple calculations of the electron transport in crystals at finite temperatures, aiming at a predictive firstprinciples platform that combines abinitio molecular dynamics (AIMD) and a finitetemperature Kuboformula with dissipation for thermally disordered crystalline phases. The latter are encoded in an ergodic dynamical system (Ω , G , dP) , where Ω is the configuration space of the atomic degrees of freedom, G is the space group acting on Ω and dP is the ergodic Gibbs measure relative to the Gaction. We first demonstrate how to pass from the continuum KohnSham theory to a discrete atomicorbitals based formalism without breaking the covariance of the physical observables w.r.t. (Ω , G , dP) . Then we show how to implement the Kuboformula, investigate its selfaveraging property and derive an optimal finitevolume approximation for it. We also describe a numerical innovation that made possible AIMD simulations with longer orbits and elaborate on the details of our simulations. Lastly, we present numerical results on the transport coefficients of crystal silicon at different temperatures.
 Publication:

Annals of Physics
 Pub Date:
 October 2020
 DOI:
 10.1016/j.aop.2020.168290
 arXiv:
 arXiv:2007.01226
 Bibcode:
 2020AnPhy.42168290K
 Keywords:

 Physics  Computational Physics;
 Condensed Matter  Disordered Systems and Neural Networks
 EPrint:
 Annals of Physics 421, 168290 (2020)