Chromium trihalides, CrX3 (with X = Cl, Br, I), are a family of layered magnetic materials that can be easily exfoliated to provide ferromagnetic monolayers. When two layers are stacked together to form a bilayer the interlayer exchange coupling can be either ferromagnetic or antiferromagnetic depending on the stacking sequence. Here we combine crystallographic arguments based on the close-packing condition with first-principles simulations to enumerate all possible stacking patterns in CrX3 bilayers that preserve the spatial periodicity of each layer. We recover all configurations observed in bulk crystals and disclose stacking sequences with no bulk counterpart where the two layers have opposite chirality. Stacking sequences are ranked according to their relative stability and a preferential interlayer magnetic ordering is assigned to each of them. Simulations provide a consistent picture to frame all current experimental observations on bulk and exfoliated CrX3 crystals, with interesting implications for future measurements, including synthetic bilayers with non-standard stacking patterns.

Magnetism and stability of all primitive stacking patterns in bilayer chromium trihalides / Gibertini, M.. - In: JOURNAL OF PHYSICS D. APPLIED PHYSICS. - ISSN 0022-3727. - 54:6(2021), pp. 064002-064010. [10.1088/1361-6463/abc2f4]

Magnetism and stability of all primitive stacking patterns in bilayer chromium trihalides

Gibertini M.
2021

Abstract

Chromium trihalides, CrX3 (with X = Cl, Br, I), are a family of layered magnetic materials that can be easily exfoliated to provide ferromagnetic monolayers. When two layers are stacked together to form a bilayer the interlayer exchange coupling can be either ferromagnetic or antiferromagnetic depending on the stacking sequence. Here we combine crystallographic arguments based on the close-packing condition with first-principles simulations to enumerate all possible stacking patterns in CrX3 bilayers that preserve the spatial periodicity of each layer. We recover all configurations observed in bulk crystals and disclose stacking sequences with no bulk counterpart where the two layers have opposite chirality. Stacking sequences are ranked according to their relative stability and a preferential interlayer magnetic ordering is assigned to each of them. Simulations provide a consistent picture to frame all current experimental observations on bulk and exfoliated CrX3 crystals, with interesting implications for future measurements, including synthetic bilayers with non-standard stacking patterns.
2021
54
6
064002
064010
Magnetism and stability of all primitive stacking patterns in bilayer chromium trihalides / Gibertini, M.. - In: JOURNAL OF PHYSICS D. APPLIED PHYSICS. - ISSN 0022-3727. - 54:6(2021), pp. 064002-064010. [10.1088/1361-6463/abc2f4]
Gibertini, M.
File in questo prodotto:
Non ci sono file associati a questo prodotto.
Pubblicazioni consigliate

Licenza Creative Commons
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/1227262
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 13
  • ???jsp.display-item.citation.isi??? 12
social impact