FIG 4 - uploaded by Giancarlo Trimarchi
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(Color online) Density of states projected on the iron atomic d orbitals for all the Fe sites in the 1 × 2 × 1 supercell.
Source publication
We have studied the magnetic structure of a Cr-doped iron-arsenide compound CaFe_{4}As_{3} by means of single crystal neutron diffraction. The neutron data reveal that below 90 K, an antiferromagnetic structure with propagation vector k=0 is adopted. Refinement of the magnetic structure using one of the modes allowed by symmetry analysis indicates...
Context in source publication
Context 1
... note, however, that this is not the case for the experimentally observed reduced magnetic moment on the Fe 1 site where the calculations give values of the order of 2.3μ B . Figure 4 shows the projected density of states onto d orbitals of the Fe atoms at the Fe 1 , Fe 2 , Fe 3 , and Fe 4 sites in the 1 × 2 × 1 supercell. At the Fe 3 and Fe 4 sites, the spin up Fe d orbitals are fully occupied while the density of states in the spin down channel at similar energies is much smaller. ...
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Citations
A new 0D iron-based magnetic chalcohalide, Ba3FeS4Br, has been prepared by the spontaneous crystallization method. It crystallizes in the orthorhombic space group Pnma. Interestingly, the structure contains a Ba–Br reticulate structure in which isolated FeS4 tetrahedra are located. Its band gap was experimentally determined to be 1.65 eV. Despite the large separation between the Fe atoms, with the shortest distance being more than 6.33(2) Å, temperature-dependent magnetic susceptibility and field-dependent magnetization measurements on Ba3FeS4Br unexpectedly showed an antiferromagnetic phase transition at 85 K, which may be due to the antiferromagnetic super exchange of Fe3+ spins.
