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Magnetic Anisotropy and Magnetic Ordering of Transition-Metal Phosphorus Trisulfides

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Title
Magnetic Anisotropy and Magnetic Ordering of Transition-Metal Phosphorus Trisulfides
Author(s)
Tae Yun Kim; Cheol-Hwan Park
Publication Date
2021-12-08
Journal
Nano Letters, v.21, no.23, pp.10114 - 10121
Publisher
American Chemical Society
Abstract
© 2021 American Chemical Society.A magnetic model with an unprecedentedly large number of parameters was determined from first-principles calculations for transition-metal phosphorus trisulfides (TMPS3's), reproducing the measured magnetic ground states of bulk TMPS3's. Our Monte Carlo simulations for the critical temperature, magnetic susceptibility, and specific heat of bulk and few-layer TMPS3's agree well with available experimental data and show that the antiferromagnetic order of TMPS3's persists down to monolayers. Remarkably, the orbital polarization, neglected in recent first-principles studies, dramatically enhances the magnetic anisotropy of FePS3 by almost 2 orders of magnitude. A recent Raman study [ Kim, K., et al. Nat. Commun. 2019, 10, 345 ] claimed that magnetic ordering is absent in monolayer NiPS3 but simultaneously reported a strong two-magnon continuum; we show that the criterion used to judge magnetic ordering therein is invalid for monolayer NiPS3, providing an understanding of the two seemingly contradictory experimental results. The rich predictions on the magnetic susceptibility and specific heat of few-layer TMPS3's await experimental verifications.
URI
https://pr.ibs.re.kr/handle/8788114/10872
DOI
10.1021/acs.nanolett.1c03992
ISSN
1530-6984
Appears in Collections:
Center for Correlated Electron Systems(강상관계 물질 연구단) > 1. Journal Papers (저널논문)
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