Disordered crystals from first principles. II: Transport coefficients

DOI10.1016/J.AOP.2020.168290MaRDI QIDQ2213667zbMATH OpenOpenAlexFDO

Authors Julian Heske, Thomas Kühne, Emil Prodan

Publication date 2 December 2020

Published in Annals of Physics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/2007.01226

Mathematics Subject Classification ID

Dynamics of disordered systems (random Ising systems, etc.) in time-dependent statistical mechanics (82C44) Transport processes in time-dependent statistical mechanics (82C70) Statistical mechanics of crystals (82D25)

Abstract: This is the second part of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures, aiming at a predictive first-principles platform that combines ab-initio molecular dynamics (AIMD) and a finite-temperature Kubo-formula with dissipation for thermally disordered crystalline phases. The latter are encoded in an ergodic dynamical system $(Omega,mathbbG,mdmathbbP)$, where $Omega$ is the configuration space of the atomic degrees of freedom, $mathbbG$ is the space group acting on $Omega$ and $mdmathbbP$ is the ergodic Gibbs measure relative to the $mathbbG$-action. We first demonstrate how to pass from the continuum Kohn-Sham theory to a discrete atomic-orbitals based formalism without breaking the covariance of the physical observables w.r.t. $(Omega,mathbbG,mdmathbbP)$. Then we show how to implement the Kubo-formula, investigate its self-averaging property and derive an optimal finite-volume 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.

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Cited in

(4)

• Disordered crystals from first principles. I: Quantifying the configuration space
• Scattering of charge carriers on a disordered atomic lattice of a \(P\)-type silicon isotropic polycrystal
• scientific article; zbMATH DE number 418835 (Why is no real title available?)
• The First Principle Calculation of Green–Kubo Formula with the Two-Time Ensemble Technique

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