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MA: Fachverband Magnetismus

MA 3: Posters Magnetism I

MA 3.6: Poster

Montag, 27. September 2021, 13:30–16:30, P

Influence of strain on the magnetic ground state in multiferroic BiFeO3 studied from First Principles — •Sebastian Meyer¹, Bin Xu^2,3, Matthieu Verstraete¹, Laurent Bellaiche², and Bertrand Dupé^1,4 — ¹Nanomat/Q-mat/CESAM, University of Liége, Belgium — ²Physics Department and Institute for Nanoscience and Engineering, University of Arkansas, USA — ³Jiangsu Key Laboratory of Thin Films, School of Physical Science and Technology, Soochow University, China — ⁴Fonds de la Recherche Scientifique (FNRS), Bruxelles, Belgium

We study the influence of compressive and tensile strain on the magnetic ground state in thin films of the multiferroic BiFeO3 by means of density functional theory. Using two different methods, we determine the strength of the magnetic exchange, the Dzyaloshinskii-Moriya interaction and the anisotropy energies. The first one is based on the generalized Bloch theorem which allows the self-consistent computation of the total energy of spin spirals. This has already been applied to successfully determine the magnetic ground state in R3c bulk BiFeO3 [1]. The second one is based on the evaluation of a tight-binding Hamiltonian parameterized via Wannier functions and solved via Green functions methods as implemented in TB2J [2]. Using both methods, we explore the change of magnetic ground state of strained BiFeO3 and compare the results with experimental findings.
[1] Xu, B., et al., Phys. Rev. B 103, 214423 (2021)
[2] He, Y., et al., Comp. Phys. Comm. 264, 107938 (2021)