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  • Open Access

Lattice distortions and magnetic interactions in single-layer VOCl

Mohammad Amirabbasi

Marcus Ekholm*

  • Theory of Magnetic Materials, Institut für Materialwissenschaft, Technische Universität Darmstadt, 64289 Darmstadt, Germany

  • Linköping University, SE-581 83 Linköping, Sweden

  • *marcus.ekholm@liu.se
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Phys. Rev. Materials 7, 074003 – Published 28 July, 2023

DOI: https://doi.org/10.1103/PhysRevMaterials.7.074003

Abstract

Atomically thin layers exfoliated from magnetic van der Waals layered materials are currently of high interest in solid state physics. VOCl is a quasi-two-dimensional layered antiferromagnet which was recently synthesized in monolayer form. Previous theoretical studies have assumed the high-temperature orthorhombic lattice symmetry also in the low-temperature range, where the bulk system is known to be monoclinic due to a strong magnetoelastic coupling. We demonstrate from ab initio calculations that this monoclinic distortion is prevalent also in monolayers, which is in line with recent experimental indications of monoclinic symmetry. Our calculations also show that competing ferromagnetic and antiferromagnetic interactions cause a frustrated twofold magnetic superstructure where higher-order magnetic interactions play a key role.

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Phys. Rev. Materials 7, 074003– Published 28 July, 2023
  • Received 6 January 2023
  • Accepted 15 June 2023
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