https://doi.org/10.1140/epjb/s10051-026-01117-2
Research - Condensed Matter
Prediction of electronic structure and magnetic properties of (Co, Cr, Fe, Mn, Ti, V) co-adsorbed monolayer MoSi2P4
School of Mechanics and Engineering Science, Shanghai University, 200444, Shanghai, People’s Republic of China
a
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Received:
10
September
2025
Accepted:
31
December
2025
Published online:
9
February
2026
Abstract
The geometrical structure, electronic properties, and magnetic properties of the materials with different transition metal atoms (Co, Fe, Mn, Cr, Ti and V) co-adsorbed on a monolayer MoSi2P4 substrate have been calculated based on first principles. The density of states of the transition metal co-adsorption system has a clear peak at the Fermi level, indicating the origin of magnetism. All adsorption systems are n-type doped, and charge transfer mainly occurs between TM and adjacent Si and Mo atoms. The Fe(Mo)Mn(Mo) adsorption system has the smallest magnetic moment, which is 5.150 μB, while the V(Si)Ti(Si) adsorption system has the largest magnetic moment, which is 8.56 μB. Fe(Mo)Fe(Mo) and V(Si)Ti(Si) of TM atom adsorption system show positive magnetic anisotropy and in-plane magnetic anisotropy. For other adsorption systems, MAE value is negative, showing vertical magnetic anisotropy. Our studies suggest that the application of Fe and Mn double transition metal atoms to monolayer MoSi2P4 may have potential in spintronics.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2026
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
