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MA: Fachverband Magnetismus

MA 18: Caloric Effects in Ferromagnetic Materials (joint session MA/TT)

MA 18.3: Talk

Tuesday, March 10, 2026, 10:15–10:30, POT/0151

First-principles investigation of chemical substitution and interstitial doping in La(Fe,Si)₁₃ — •Anita Yadav and Markus E. Gruner — University of Duisburg-Essen, 47057 Duisburg, Germany

La(Fe_xSi_1−x)₁₃ is a prominent magnetocaloric material, characterized by a sharp first-order phase transition and a large associated entropy change. Its behavior arises from an intricate coupling among the magnetic, electronic, and lattice degrees of freedom, which makes the material highly responsive to external factors and enables targeted tuning of its magnetocaloric response [1,2]. The operating range can be modified through substitution and interstitial loading, which can alter the local atomic environment and reshape the coupling between structural and magnetic subsystems. In this work, we employ first-principles calculations in the framework of density functional theory (DFT) to systematically screen the impact of chemical substitution and loading of light elements on interstitial sites with respect to structural stability, lattice expansion, magnetic interactions, and thermodynamic behavior. Furthermore, we explore the benefits of machine-learning force-fields based on our DFT results for an efficient modeling of the thermodynamic properties of La(Fe_xSi_1−x)₁₃-based compounds. Funding by the DFG via TRR270 (B06) is gratefully acknowledged.

[1] M. E. Gruner et al., Phys. Rev. Lett. 114, 057202 (2015)

[2] K. P. Skokov et al., Appl. Phys. Rev. 10, 031408 (2023)

Keywords: Magnetocaloric materials; First-principles calculations