Speaker
Description
Heat and charge transport are ubiquitous phenomena in solid-state physics of paramount importance for both scientific and industrial applications. In particular, tailoring these transport coefficients and finding materials with optimal properties is a key step to enable thermoelectric waste-heat recovery devices as well as new-generation batteries and thus a transition to a sustainable energy economy.
To address these challenges, we have developed novel, non-perturbative methodologies that allow to assess transport coefficients from first principles [1, 2]. In contrast to existing formalisms, anharmonic effects are accounted for to all orders, hence allowing predictions with unprecedented accuracy [3]. In this poster, we review the fundamental physical concepts and their application to material science. Moreover, we discuss how such calculations can be accelerated so to enable a rapid, high-throughput screening through material space [4].
References
[1] C. Carbogno, R. Ramprasad, and M. Scheffler, M., Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids, Phys. Rev. Lett. 118, 175901 (2017). https://doi.org/10.1103/PhysRevLett.118.175901
[2] M. Zacharias, M. Scheffler, and C. Carbogno, Fully Anharmonic nonperturbative Theory of Vibronically Renormalized Electronic Band Structures, Phys. Rev. B. 102, 045126 (2020). https://doi.org/10.1103/PhysRevB.102.045126
[3] F. Knoop, T.A.R. Purcell, M. Scheffler, and C. Carbogno, Anharmonicity Measure for Materials, Phys. Rev. Mater. 4, 083809 (2020). https://doi.org/10.1103/PhysRevMaterials.4.083809
[4] F. Knoop, T.A.R. Purcell, M. Scheffler, and C. Carbogno, Accelerating Materials-Space Exploration by Mapping Materials Properties via Artificial Intelligence: The Case of the Lattice Thermal Conductivity, J. Open Source. Softw. 5, 2671 (2020). https://doi.org/10.48550/arXiv.2204.12968
Addresses
(a) Present address: Linköping University, Department of Physics, Chemistry and Biology (IFM), Linköping, Sweden
(b) Present address: Products Up GmbH, Berlin, Germany
(c) Present address: INSA-Rennes, Institute National des Sciences, Rennes, France
| Abstract Number (department-wise) | SG 04 |
|---|---|
| Department | Scheffler Group |
