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We demonstrate the occurrence of compensated spin configurations in Fe clusters and monolayers on Ru(0001) and Rh(111) by a combination of X-ray magnetic circular dichroism experiments and first-principles calculations. Our results reveal complex intra-cluster exchange interactions which depend strongly on the substrate 4$d$-band filling, the cluster geometry as well as lateral and vertical structural relaxations. The importance of substrate 4$d$-band filling manifests itself also in small nearest-neighbor exchange interactions in Fe dimers and in an nearly inverted trend of the Ruderman-Kittel-Kasuya-Yosida coupling constants for Fe adatoms on the Ru and Rh surface.
We present a detailed first principles study on the magnetic structure of an Fe monolayer on different surfaces of 5d transition metals. We use the spin-cluster expansion technique to obtain parameters of a spin model, and predict the possible magnet
Using first-principles calculations, we demonstrate that an Fe monolayer can assume very different magnetic phases on hexagonal hcp (0001) and fcc (111) surfaces of 4d- and 5d-transition metals. Due to the substrates d-band filling, the nearest-neigh
We present results of density-functional calculations on the magnetic properties of Cr, Mn, Fe and Co nano-clusters (1 to 9 atoms large) supported on Cu(001) and Cu(111). The inter-atomic exchange coupling is found to depend on competing mechanisms,
The magnetic properties of materials based on two-dimensional transition-metal dichalcogenides (TMDC) have been investigated by means of first-principles DFT calculations, namely Fe-intercalated bulk Fe$_{1/4}$TaS$_2$ compounds as well as TMDC monola
The discovery of intrinsic magnetic topological order in $rm MnBi_2Te_4$ has invigorated the search for materials with coexisting magnetic and topological phases. These multi-order quantum materials are expected to exhibit new topological phases that