Magnetic interactions and spin excitations in van der Waals ferromagnet VI3

Gordon, Elijah; Mkhitaryan, V. V.; Zhao, Haijun; Lee, Y.; Ke, Liqin

doi:10.1088/1361-6463/ac1bd3

Title: Magnetic interactions and spin excitations in van der Waals ferromagnet VI₃

Journal Article · 30 August 2021 · Journal of Physics. D, Applied Physics

DOI: https://doi.org/10.1088/1361-6463/ac1bd3 · OSTI ID:1819751

Gordon, Elijah ^[1]; Mkhitaryan, V. V. ^[1];

^[2];

^[1];

^[1]

Ames Lab., Ames, IA (United States)
Ames Lab., Ames, IA (United States); Southeast Univ., Nanjing (China)

Using a combination of density functional theory (DFT) and spin-wave theory methods, we investigate the magnetic interactions and spin excitations in semiconducting VI₃. Exchange parameters of monolayer, bilayer, and bulk forms are evaluated by mapping the magnetic energies of various spin configurations, calculated using DFT + U, onto the Heisenberg model. The intralayer couplings remain largely unchanged in three forms of VI₃, while the interlayer couplings show stronger dependence on the dimensionality of the materials. We calculate the spin-wave spectra within a linear spin-wave theory and discuss how various exchange parameters affect the magnon bands. Here, the magnon–magnon interaction is further incorporated, and the Curie temperature is estimated using a self-consistently renormalized spin-wave theory. To understand the roles of constituent atoms on magnetocrystalline anisotropy energy (MAE), we resolve MAE into sublattices and find that a strong negative V-I inter-sublattice contribution is responsible for the relatively small easy-axis MAE in VI₃.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: National Natural Science Foundation of China; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-05CH11231; AC02-07CH11358

OSTI ID:: 1819751

Report Number(s):: IS--J-10,599

Journal Information:: Journal of Physics. D, Applied Physics, Journal Name: Journal of Physics. D, Applied Physics Journal Issue: 46 Vol. 54; ISSN 0022-3727

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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