| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1330253 | Journal of Solid State Chemistry | 2012 | 6 Pages |
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.
Graphical abstractThe scheme of energy band structures for Ca4Fe2Cu2S2O6 in the near-Fermi region. The band gap values are given.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► Very recently the new oxychalcogenides Ca4Fe2Cu2Ch2O6 were synthesized. ► Electronic, magnetic properties for these phases were probed from first principles. ► These materials are characterized as antiferromagnetic ionic semiconductors. ► For these materials the “natural multiple quantum wells” are predicted. ► Bonding includes ionic and covalent contributions and is highly anisotropic.
