Issue 17, 2023

Investigating magnetic van der Waals materials using data-driven approaches

Abstract

In this work, we investigate magnetic monolayers of the form AiAiiB4X8 based on the well-known intrinsic topological magnetic van der Waals (vdW) material MnBi2Te4 (MBT) using first-principles calculations and machine learning techniques. We select an initial subset of structures to calculate the thermodynamic properties, electronic properties, such as the band gap, and magnetic properties, such as the magnetic moment and magnetic order using density functional theory (DFT). Data analytics approaches are used to gain insight into the microscopic origin of materials’ properties. The dependence of materials’ properties on chemical composition is also explored. For example, we find that the formation energy and magnetic moment depend largely on A and B sites whereas the band gap depends on all three sites. Finally, we employ machine learning tools to accelerate the search for novel vdW magnets in the MBT family with optimized properties. This study creates avenues for rapidly predicting novel materials with desirable properties that could enable applications in spintronics, optoelectronics, and quantum computing.

Graphical abstract: Investigating magnetic van der Waals materials using data-driven approaches

  • This article is part of the themed collection: #MyFirstJMCC

Supplementary files

Article information

Article type
Communication
Submitted
01 Janv. 2023
Accepted
19 Marts 2023
First published
21 Marts 2023

J. Mater. Chem. C, 2023,11, 5601-5610

Author version available

Investigating magnetic van der Waals materials using data-driven approaches

R. Bhattarai, P. Minch and T. D. Rhone, J. Mater. Chem. C, 2023, 11, 5601 DOI: 10.1039/D3TC00001J

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