Tunability of the magnetic properties in Ni intercalated transition metal dichalcogenide NbSe${}_2$

Abstract

We study the magnetic and electronic properties of Ni-intercalated NbSe${}_2$.We calculate the magnetic exchanges of Ni${}_x$NbSe${}_2$ ($x=1/3,1/4,$ and $1$) and find that the out-of-plane magnetic coupling depends on the Ni connectivity: it is ferromagnetic when Ni atoms stack on top of each other, and antiferromagnetic otherwise. Focusing on Ni${}_{0.25}$NbSe${}_2$, we identify a ground-state transition from a stripe antiferromagnetic phase with Kramers degeneracy to a ferromagnetic phase above a critical Coulomb interaction U${}_C$. Spin--orbit coupling lowers U${}_C$, aligns the easy axis along $z$, and stabilizes collinear AFM and FM states over the competing 120${}^{\circ }$ phase. Ni intercalation also strongly modifies the electronic structure, replacing the $\Gamma$-point hole pocket of pristine NbSe${}_2$ with an electron pocket and shifting the Van Hove singularity away from the Fermi level, thereby suppressing potential instabilities. Finally, we investigate the altermagnetic phase in the broader class T${}_{0.25}$MX${}_2$, finding that spin--orbit effects induce orbital antiferromagnetism with weak ferromagnetism or ferrimagnetism depending on the Néel vector orientation. Our results demonstrate that Ni-intercalated NbSe${}_2$ provides a versatile platform to explore and tune multiple competing magnetic phases that lie close in energy.

15 pages, 16 figures

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• Theory of Angle Resolved Photoemission Spectroscopy of Altermagnetic Mott Insulators