Two-dimensional ferromagnetic van der Waals CrCl3 monolayer with enhanced anisotropy and Curie temperature

Xue, Feng; Hou, Yusheng; Wang, Zhe; Wu, Ruqian

doi:10.1103/physrevb.100.224429

Two-dimensional ferromagnetic van der Waals CrCl₃ monolayer with enhanced anisotropy and Curie temperature

Journal Article · Mon Dec 30 00:00:00 EST 2019 · Physical Review B

DOI:https://doi.org/10.1103/physrevb.100.224429· OSTI ID:1800328

Xue, Feng ^[1]; Hou, Yusheng ^[2]; Wang, Zhe ^[3]; ^[2]

Fudan Univ., Shanghai (China); OSTI
Univ. of California, Irvine, CA (United States)
Fudan Univ., Shanghai (China)

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. Further, 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.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of California, Irvine, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-05ER46237

OSTI ID:: 1800328

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 22 Vol. 100; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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