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O: Fachverband Oberflächenphysik
O 24: Poster Session - Electronic-Structure Theory: General
O 24.3: Poster
Montag, 16. März 2020, 18:15–20:00, P1A
AiiDA workflows in KKR-DFT for high-throughput computations — •Irina Heinz1, Philipp Risius1,2, Alexander Fabian1,2, and Christian Heiliger1,2 — 1Institut für theoretische Physik, Justus-Liebig-Universität Gießen, Heinrich-Buff-Ring 16, 35392 Gießen — 2Zentrum für Materialforschung (LaMa), Justus-Liebig-Universität Gießen, Heinrich-Buff-Ring 16, 35392 Gießen
Magnetic tunnel junctions (MTJs) have seen several industrial applications over the years. Most ab initio descriptions focus on a 1×1 slab of material owing to constraints in computational time. However, supercells are necessary to describe interesting physics resulting from k-scattering. Skyrmionic structures, for example, may modulate tunnel magnetoresistance due to scattering between parts of the Brillouin zone [2]. At finite temperatures, atomic displacement and magnonic excitations are expected to contribute to the intricate effects in MTJs. However, such effects are highly material dependent. We develop workflows using a plugin for the AiiDA framework to automatically calculate transport through supercells of various materials with different types of disorder. This work paves the way for future high-throughput searches for promising material combinations.
[1] Pizzi, Giovanni, et al. “AiiDA: automated interactive infrastructure and database for computational science.” Comp. Mater. Sci. 111 (2016): 218-230.
[2] Schäfer-Richarz, Jonas Friedrich, et al. “Magnetic tunnel junctions: An efficient way for electrical skyrmion detection investigated by ab initio theory.” Phys. Rev. B, accepted.