Exchange Interactions and Magnon Spectra in bcc Fe(001) Thin Films: A Computational Study

Abstract

We combined density functional theory with atomistic spin dynamics to understand how surfaces influence magnon dispersion. For this purpose, we investigate thin layers of body-centered cubic iron and compare them with the bulk material. We present how the broken symmetry affects exchange interactions and magnon behavior. Our results reveal enhanced magnetic moments and exchange interactions for surface atoms compared to bulk Fe. The increase in exchange interaction integrals is mostly visible for first- and second-nearest neighbors. We also find a significant spread in exchange values within each coordination shell. Magnon dispersion analysis shows, for the layered system, pronounced band blurring, a significant reduction of maximum frequencies relative to the previously reported bulk values, and the emergence of a low-frequency band outside the \g{}-point. Our study shows that relying on bulk exchange parameters introduces errors in the magnon spectra of ultrathin systems, underscoring the need for a detailed, system-specific approach.