Abstract
We present a comprehensive theory of the magnetic phases in monolayer nickel-based Janus dihalides (NiIBr, NiICl, NiBrCl) through a combination of first-principles calculations and atomistic simulations. Phonon band structure calculations and finite-temperature molecular dynamics simulations show that Ni-dihalide Janus monolayers are stable. The parameters of the interacting spin Hamiltonian extracted from ab initio calculations show that nickel-dihalide Janus monolayers exhibit varying degrees of magnetic frustration together with a large Dzyaloshinskii-Moriya interaction due to their inherent inversion symmetry breaking. The atomistic simulations reveal a delicate interplay between these two competing magnetic interactions in giving rise to skyrmion formation.
Original language | English (US) |
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Article number | 054006 |
Journal | Physical Review Materials |
Volume | 7 |
Issue number | 5 |
DOIs | |
State | Published - May 2023 |
ASJC Scopus subject areas
- General Materials Science
- Physics and Astronomy (miscellaneous)