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MA: Fachverband Magnetismus

MA 11: Computational Magnetism 1

MA 11.7: Vortrag

Montag, 5. September 2022, 16:30–16:45, H48

Hubbard interactions in 2D magnetic FePS₃ and CrI₃ — •Fatemeh Haddadi¹, Edward Linscott¹, Marco Gibertini², Iurii Timrov¹, and Nicola Marzari¹ — ¹THEOS and MARVELL, EPFL, Lausanne, Switzerland — ²University of Modena and Reggio Emilia, Modena, Italy

Hubbard-corrected density-functional theory has proven to be successful in addressing self-interaction errors in 3D magnetic materials. However, the effectiveness of this approach for magnetic 2D materials has remained elusive. Here, we use PBEsol+U and its extensions to investigate the electronic, structural, and vibrational properties of two 2D magnets: antiferromagnetic FePS₃ and ferromagnetic CrI₃. Hubbard parameters are computed from first-principles using density-functional perturbation theory (DFPT) [PRB 98, 085127 (2018)], thus avoiding any empiricism. First, we show that for FePS₃ the Hubbard corrections are crucial for obtaining the experimentally observed insulating state with the correct crystal symmetry. While empirical U can lead to instabilities, the Hubbard parameters from DFPT stabilize the ground state. We show that Hubbard-corrected vibrational frequencies are in good agreement with Raman experiments. Finally, we discuss 2D CrI₃, and the requirements it elicits in correcting separately the majority and minority bands.