The onset of spin frustration with increasing iron incorporation into wurtzite ZnSe is computationally predicted and experimentally tested. Density functional theory (DFT) models indicate magnetic spin frustration arises due to formation of local Fe-Fe spin lattices within the ZnSe lattice. Comparison of the DFT-GGA spin models to the experimentally prepared 1.8 nm Fe0.1Zn0.9Se QD reveal the predicted spin frustration within the QD is observed by comparison to field and temperature dependent Mossbauer and magnetic susceptibility measurements. The use of computational methods that can anticipate the onset of desirable properties apriori in QDs prior to the synthetic preparation will enhance the toolset of the experimentalist when searching for specific magnetic properties.

Experimental validation of FM-AFM competition in FexZn1-xSe QDs by computational modelling

256th National Meeting (2018)

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