Dos Santos, G., Meyer, R., Aparicio, R., Tranchida, J., Bringa, E. M., & Urbassek, H. M. (2021). Spin-lattice dynamics of surface vs core magnetization in Fe nanoparticles. Applied Physics Letters, 119(1). https://doi.org/10.1063/5.0055606

Abstract: Magnetization of clusters is often simulated using atomistic spin dynamics for a fixed lattice. Coupled spin-lattice dynamics simulations of the magnetization of nanoparticles have, to date, neglected the change in the size of the atomic magnetic moments near surfaces. We show that the introduction of variable magnetic moments leads to a better description of experimental data for the magnetization of small Fe nanoparticles. To this end, we divide atoms into a surface-near shell and a core with bulk properties. It is demonstrated that both the magnitude of the shell magnetic moment and the exchange interactions need to be modified to obtain a fair representation of the experimental data. This allows for a reasonable description of the average magnetic moment vs cluster size, and also the cluster magnetization vs temperature.