Disorder-Mediated Magnetism in Transition-Metal Dichalcogenide Monolayers: XS2 and XSe2 (X = Ti, V, Co, Mo, and Ru)
Abstract
Magnetism in transition-metal dichalcogenide monolayers has attracted considerable attention, yet its nature remains elusive, particularly in monolayer 1T-VSe2. Our first-principles calculations show that Stoner instability can drive ferromagnetism in XS2 and XSe2 monolayers (X = Ti, V, Co, Mo, and Ru), associated with a reduced density of states at the Fermi level. We demonstrate that mixing nonmagnetic Ti, Co, Mo, and Ru disulfides or diselenides can induce magnetism. Conversely, mixing magnetic VS2 or VSe2 with other compounds can completely suppress magnetism. Both scenarios can lower the total energy. Moreover, substituting a small number of V atoms with Co defects can also disrupt ferromagnetism in 1T-V(S,Se)2. Even in pristine 1T-VSe2, we find ferrimagnetic configurations with reversed local V moments that are nearly degenerate with the ferromagnetic state. Their competition may contribute to the suppression of long-range ferromagnetic order. This reduced energy penalty for magnetic and structural disorder arises from a suppressed density of states at the Fermi level, resembling the mechanism underlying the Peierls transition. Electronically driven energy lowering near the Fermi level may therefore be widespread among transition-metal dichalcogenide monolayers in various forms.
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BibTeX
@misc{lee2026disordermediated,
title = {{Disorder-Mediated Magnetism in Transition-Metal Dichalcogenide Monolayers: XS$_2$ and XSe$_2$ (X = Ti, V, Co, Mo, and Ru)}},
author = {Chi-Cheng Lee and Yukiko Yamada-Takamura and Taisuke Ozaki},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.29235},
eprint = {2610.29235},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.29235},
}
RIS
TY - UNPB
TI - Disorder-Mediated Magnetism in Transition-Metal Dichalcogenide Monolayers: XS_2 and XSe_2 (X = Ti, V, Co, Mo, and Ru)
AU - Chi-Cheng Lee
AU - Yukiko Yamada-Takamura
AU - Taisuke Ozaki
PY - 2026
DA - 2026/10/21
PB - arXiv
DO - 10.48550/arxiv.2610.29235
UR - https://arxiv.org/abs/2610.29235
AB - Magnetism in transition-metal dichalcogenide monolayers has attracted considerable attention, yet its nature remains elusive, particularly in monolayer 1T-VSe_2. Our first-principles calculations show that Stoner instability can drive ferromagnetism in XS_2 and XSe_2 monolayers (X = Ti, V, Co, Mo, and Ru), associated with a reduced density of states at the Fermi level. We demonstrate that mixing nonmagnetic Ti, Co, Mo, and Ru disulfides or diselenides can induce magnetism. Conversely, mixing magnetic VS_2 or VSe_2 with other compounds can completely suppress magnetism. Both scenarios can lower the total energy. Moreover, substituting a small number of V atoms with Co defects can also disrupt ferromagnetism in 1T-V(S,Se)_2. Even in pristine 1T-VSe_2, we find ferrimagnetic configurations with reversed local V moments that are nearly degenerate with the ferromagnetic state. Their competition may contribute to the suppression of long-range ferromagnetic order. This reduced energy penalty for magnetic and structural disorder arises from a suppressed density of states at the Fermi level, resembling the mechanism underlying the Peierls transition. Electronically driven energy lowering near the Fermi level may therefore be widespread among transition-metal dichalcogenide monolayers in various forms.
ER -