Ab initio calculations of phonon-phonon and electron-phonon interactions: application to transport

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• Laurent Chaput, Université de Lorraine, Institut Universitaire de France
• Monday 13 March 2023, 14:00-14:30
• Britsol-Myers-Squibb Lecture Theatre, Department of Chemistry.

If you have a question about this talk, please contact Dr M. Simoncelli.

This talk has been canceled/deleted

Within the last 10 years, it has been possible to compute phonon-phonon interactions, and therefore the lattice thermal conductivity of bulk materials, using ab initio methods. The interactions between the phonons are obtained from density functional theory and this information is incorporated into the Boltzmann equation to obtain the thermal conductivity. The good accuracy obtained from those calculations allows trying to use them to find new materials using artificial intelligence and to perform multiscale modelling. We will show a few examples of such calculations. Along the same lines, it is also possible to compute electron-phonon interactions from ab initio calculations, and therefore to obtain electronic transport coefficients, such as electrical conductivity and thermopower. We will show a few examples of such calculations, as well as our recent implementations.

References:

[0] Phonon-phonon interactions in transition metals Laurent Chaput, Atsushi Togo, Isao Tanaka, and Gilles Hug Phys. Rev. B 84 , 094302 (2011)

[1] A direct solution to the phonon Boltzmann equation L. Chaput Phys. Rev. Lett, 110, 265506 (2013)

[2] Distribution of phonon lifetime in Brillouin zone A. Togo, L. Chaput, and I. Tanaka Phys. Rev. B 91 , 094306 (2015)

[3] Discovery of low thermal conductivity compounds with first-principles anharmonic lattice dynamics calculations and Bayesian optimization A. Seko, A. Togo, H. Hayashi, K. Tsuda, L. Chaput, I. Tanaka Phys. Rev. Lett. 115, 205901 (2015)

[4] ZnSb polymorphs with improved thermoelectric properties M. Amsler, S. Goedecker, W. Zeier, G. J. Snyder, C. Wolverton, L. Chaput, Chem. Mat. 28, 2912 (2016)

[5] Ab initio based calculations of the thermal conductivity at the micron scale L. Chaput, J. Larroque, P. Dollfus, J. Saint-Martin, D. Lacroix , Appl. Phys. Lett. 112, 033104 (2018)

[6] Finite-displacement computation of the electron-phonon interaction within the projector augmented-wave method, L. Chaput, Atsushi Togo, and Isao Tanaka, Phys. Rev. B 100 , 174304 (2019)

[7] Zero-point Renormalization of the Band Gap of Semiconductors and Insulators ` Using the PAW Method, Manuel Engel, Henrique Miranda, Laurent Chaput, Atsushi Togo, Carla Verdi, Martijn Marsman, Georg Kresse, Phys. Rev. B 106 , 094316 (2022)

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