2022
DOI: 10.1021/acs.jpcc.2c03884
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Understanding External Pressure Effects and Interlayer Orbital Exchange Pathways in the Two-Dimensional Magnet─Chromium Triiodide

Abstract: Recent experiments have shown that exfoliated few-layer CrI3, a prototypical van der Waals magnet, undergoes a phase transition from the high-temperature monoclinic structure to the low-temperature rhombohedral structure under pressure. To understand how the magnetism of CrI3 responds to these structural changes, we perform ab initio density functional theory simulations on bilayer CrI3. We simulate the interlayer lateral shift-dependent potential energy surface of bilayer CrI3 to examine the stability and mag… Show more

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Cited by 2 publications
(1 citation statement)
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“…For a 2D material, it is very important to accurately describe the exchange coupling energy. 39,40 The GGA + U method was adopted to describe the strong correlation effects for Cr atoms, and the Hubbard on-site Coulomb parameter U was set to 3.0 eV. Note that this method and parameter value are in general widely used in MXene-related theoretical studies.…”
Section: Methodsmentioning
confidence: 99%
“…For a 2D material, it is very important to accurately describe the exchange coupling energy. 39,40 The GGA + U method was adopted to describe the strong correlation effects for Cr atoms, and the Hubbard on-site Coulomb parameter U was set to 3.0 eV. Note that this method and parameter value are in general widely used in MXene-related theoretical studies.…”
Section: Methodsmentioning
confidence: 99%