期刊
PHYSICAL REVIEW B
卷 100, 期 22, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.100.224429
关键词
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资金
- US DOE-Basic Energy Science [DE-FG02-05ER46237]
- U.S. Department of Energy (DOE) [DE-FG02-05ER46237] Funding Source: U.S. Department of Energy (DOE)
Among the recently widely studied van der Waals layered magnets CrX3 (X = Cl, Br, I), CrCl3 monolayer (ML) is particularly puzzling: it is shown by experiments to have only an in-plane magnetic easy axis and, furthermore, all previous first-principles calculation results contradict this. Through systematic first-principles calculations, we unveil that the in-plane shape anisotropy that dominates over the weak perpendicular magnetocrystalline anisotropy is responsible for the in-plane magnetic easy axis of CrCl3 ML. To tune the in-plane ferromagnetism of CrCl3 ML into the desirable perpendicular one, we propose substituting Cr with isovalent tungsten (W). We find that CrWCl6 has a strong perpendicular magnetic anisotropy and a high Curie temperature up to 76 K. Our work not only gives insight into understanding the two-dimensional ferromagnetism of van der Waals MLs but also sheds new light on engineering their performances for nanodevices.
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