https://doi.org/10.1140/epjb/s10051-025-01069-z
Research - Condensed Matter
Theoretical discovery of the large magnetocrystalline anisotropy in cobalt and manganese silicides, germanides
School of Physics, Zhejiang University of Technology, 310023, Hangzhou, China
Received:
18
August
2025
Accepted:
7
October
2025
Published online:
29
October
2025
We searched cobalt and manganese silicides, germanide by crystal structure prediction method and ab initio theory. Five Co3Si structures presenting lower energies than that of experimental P63/mmc are found, including one structure Cmcm that is 60 meV/atom lower than the correspondent P63/mmc. A lower-energy Co 
(− 7.03 eV/atom) is found, whose energy is higher than that of P63/mmc (− 7.04 eV/atom) but is lower than that of 
(− 7.02 eV/atom). Three lower-energy Fe5Si3 structures are found, with energies of 30 meV/atom lower than that of experimental P63/mcm. The strong lattice shape dependence of magnetocrystalline anisotropy energy (MAE) is studied through X5Si3 (X = Mn, Fe, Co). The building-block shape and energy order of cobalt silicide is dominated by Co P63/mmc, , , respectively. Several low-energy perfect or nearly-perfect easy-axis MAE for Mn3Si, Mn5Si2, and Mn5Si3 structures are found, as are also the cases in Ge-containing counterparts. A structure I4122 with energy 300 meV/atom lower than that of experimental Mn5Si3P63/mcm is found. One structure Mn5Si2Cmc21 with giant MAE is found (E001 = 728 and E100 = 696 μeV/atom).
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjb/s10051-025-01069-z.
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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.
