Structural and magnetic response of CrI3 monolayer to electric field

Abstract

A recent theoretical study reported large effects of perpendicular electric fields on the atomic structure of a monolayer CrI3, which could be related to the microscopic origin of the technologically promising and experimentally observed electrical switching of magnetization in bilayer CrI3. However, those theoretical results are not in line with a previous theoretical finding of only slight changes under a strong electric field in CrI3. Given the important consequences that the presence of large structural distortions in an electric field might have, we investigated the effects of external electric fields on the CrI3 monolayer using density functional theory for a wide range of field strengths. Conclusively, we find that the structural response of CrI3 to the applied perpendicular electric field is extremely small due to a very efficient electronic screening of the electric field within the monolayer. Therefore it cannot be the origin of the observed electrical switching of magnetization in the bilayer CrI3. Furthermore, we find that the very small linear dependence of the structural changes on the electric field persists up to a field value of 0.45 V/Angstrom, while the Cr magnetic moment remains constant for the same strengths of electric field.

arXiv comment15 pages, 4 figures

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• Magnon valley Hall effect in CrI3-based vdW heterostructures
• Interlayer magnetic interactions in $\pi /3$-twisted bilayer CrI${}_3$
• Superexchange and spin-orbit coupling in monolayer and bilayer chromium trihalides
• Rashba-induced spin texture and spin-layer-locking effects in the antiferromagnetic CrI3 bilayer
• Optimizing Hubbard U parameters for Enhanced Description of Electronic and Magnetic Properties in CrI${}_3$ Monolayers and Bilayers
• Investigation of the intrinsic hidden spin texture and spin-state segregation in centrosymmetric monolayer dichalcogenide: effectiveness of the electric-field approach