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MA: Fachverband Magnetismus
MA 51: Caloric Effects in Ferromagnetic Materials
MA 51.8: Vortrag
Freitag, 22. März 2024, 11:45–12:00, H 2013
Ab initio Quantification of Electronic and Magnetoelastic Mechanisms of First-order magnetic phase transitions — •Eduardo Mendive Tapia1, Lluís Mañosa1, Aleix Abadia-Huguet1, Enric Stern Taulats1, Marius Costache1, Benedikt Eggert2, Mehmet Acet2, Mihai Sturza3, Holger Kohlmann3, Christopher Patrick4, Tilmann Hickel5, Jörg Neugebauer5, and Julie Staunton6 — 1University of Barcelona, Spain — 2Universität Duisburg-Essen, Germany — 3Universität Leipzig, Germany — 4University of Oxford, UK — 5MPIE, Düsseldorf, Germany — 6University of Warwick, Coventry, UK
While magnetovolume coupling is a well-known mechanism driving first-order magnetic phase transitions [1], purely electronic sources [2,3] have a long, subtle history and remain poorly understood. We present an ab initio disordered local moment theory to quantify electronic and magnetoelastic effects [4] underlying the magnetic phase transitions of two different caloric materials: the famous La-Fe-Si compound [3] and a van der Waals Cr2Fe2Te6 crystal [5]. Results in very good agreement with experiment explaining the ab initio origin of the first and second-order nature of their transitions will be shown, together with recent experiments focused on multicaloric effects in Cr2Fe2Te6.
[1] C. P. Bean and D. S. Rodbell, Phys. Rev. 126, 104 (1962)
[2] E. P. Wolfarth and P. Rhodes, Phil. Magazine, 7:83, 1817 (1962)
[3] A. Fujita et al., Phys. Rev. B 65, 014410 (2001)
[4] E. Mendive-Tapia, et al., J. Phys. Energy 5, 034004 (2023)
[5] C. Gong, et al., Nature 546, 265 (2017)
Keywords: Magnetism and magnetic materials; Ab initio thermodynamics; Caloric effects; Magnetic phase transitions; Density Functional Theory