Dresden 2020 – scientific programme
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MA: Fachverband Magnetismus
MA 57: Posters Magnetism II
MA 57.1: Poster
Thursday, March 19, 2020, 15:00–18:00, P3
Entropy estimation in high-throughput calculations — •Rafael Vieira1, Olle Eriksson1, Torbjörn Björkman2, and Heike C. Herper1 — 1Department of Physics and Astronomy, Uppsala University, Box 516, SE-75120 Uppsala, Sweden — 2Physics, Faculty of Science and Engineering, Åbo Akademi, FI-20500 Turku, Finland
The increasing interest in the application of magnetocaloric materials for magnetic cooling devices has led to an intensive search for new materials with a more attractive performance to cost ratio. High-throughput studies based on first-principles calculations can play a crucial role to detect new magnetocaloric materials and help to estimate trends for material tuning. To identify systems of interest in a large body of data, screening parameters are required and must be carefully chosen considering a balance between accuracy and cost of the calculations.
A key quantity to characterize the performance of these systems is the entropy variation between two magnetic phases. To estimate this quantity in a cost-efficient but accurate way, we test several approaches taking FeRh as a test system. A model for a first-principles estimation of the entropy variation between magnetic phases is proposed, considering three distinct and independent entropy contributions: electronic, lattice, and magnetic. Estimated values are presented, and the model applicability for computing the entropy variation as a screening parameter for magnetocaloric performance is discussed.