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arXiv · 2308.06068

Goodenough-Kanamori-Anderson rules in 2D magnet: A chemical trend in MCl2 with M=V, Mn, and Ni

Thi Phuong Thao Nguyen·Kunihiko Yamauchi
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Abstract

Density-functional-theory calculations were performed to investigate the magnetism in a series of triangular-lattice monolayer MCl2 (M=V, Mn, and Ni). The magnetic stability manifests a distinct chemical trend; VCl2 and MnCl2 show the antiferromagnetic ground states and NiCl2 shows the ferromagnetic ground state. The microscopic mechanism behind the magnetic interaction is explained by the so-called Goodenough-Kanamori-Anderson rules and by the virtual-hopping process through the hopping integrals between the 3d-orbital maximally localized Wannier functions. Our result highlights the role of the direct exchange interaction and the superexchange interaction in the magnetic stabilization in two-dimensional magnets.

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Thi Phuong Thao Nguyen, Kunihiko Yamauchi. 2023-08-11. Goodenough-Kanamori-Anderson rules in 2D magnet: A chemical trend in MCl2 with M=V, Mn, and Ni. https://doi.org/10.7566/jpsj.93.034710

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