Dresden 2020 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 54: Frontiers in Electronic-Structure Theory - Focus on Electron-Phonon Interactions IV (joint session O/CPP/DS/HL)

HL 54.9: Talk

Wednesday, March 18, 2020, 17:15–17:30, GER 38

Ab Initio Green-Kubo Approach of Charge Transport in Crystalline Solids — •Zhen-Kun Yuan, Marios Zacharias, Matthias Scheffler, and Christian Carbogno — Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin

State-of-the-art approaches for calculating the charge transport coefficients in crystalline materials rely on a harmonic description of the lattice vibrations and a perturbative treatment of electron-phonon couplings (EPCs) [1]. For materials featuring sizable anharmonic lattice vibrations and/or strong EPCs, such approaches are, however, not applicable. Here, we present an ab initio approach based on the Green-Kubo theory of linear response [2] that does neither rely on the harmonic approximation nor on a perturbative treatment of EPCs, thus overcoming these issues. The electrical conductivity is obtained from the time correlations of the electric charge flux, which is computed along fully anharmonic ab initio molecular dynamics trajectories. We demonstrate our approach by calculating the electrical conductivity of the harmonic material Si and the anharmonic SrTiO₃. We carefully check the convergence behavior of the calculated results with respect to supercell size and examine possible strategies to overcome finite-size effects [3].

[1] F. Giustino, Rev. Mod. Phys. 89, 015003 (2017).

[2] R. Kubo, M. Yokota, and S. Nakajima, J. Phys. Soc. Jpn. 12, 1203 (1957).

[3] C. Carbogno, R. Ramprasad, and M. Scheffler, Phys. Rev. Lett. 118, 175901 (2017).