Abstract
The crystal structure, electronic, magnetic properties and inter-atomic bonding in recently synthesized five-component Fe-containing oxychalcogenides Ca4Fe2Cu2Ch2O6, where Ch are S or Se, which unlike all other related materials contain Fe atoms in 2D perovskite-like oxide blocks (Ca4Fe2O6), were probed by means of first-principle FLAPW-GGA calculations. We found that these materials can be characterized as antiferromagnetic ionic semiconductors, composed of alternating non-magnetic chalcogenide blocks (Cu2Ch2) and antiferromagnetic oxide blocks (Ca4Fe2O6) with S-AFM spin configuration for Fe sublattice; the interaction between these building blocks is ionic. Moreover, our results reveal that for these materials the formation of “natural multiple quantum wells” can be expected — like it has been found for more simple four-component LnCuOCh phases. This feature (unique for five-component Fe-containing phases) originates from 2D density of states and quantum size effects in these layered materials.
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