Comparative study of FeCr2S4 and FeSc2S4: Spinels with orbitally active A site

Abstract

Using first-principles density functional calculations, we perform a comparative study of two Fe based spinel compounds, FeCr2S4 and FeSc2S4. Though both systems contain an orbitally active A site with an Fe2+ ion, their properties are rather dissimilar. Our study unravels the microscopic origin of their behavior driven by the differences in hybridization of Fe d states with Cr/Sc d states and S p states in the two cases. This leads to important differences in the nature of the magnetic exchanges as well as the nearest versus next nearest neighbor exchange parameter ratios, resulting into significant frustration effects in FeSc2S4 which are absent in FeCr2S4.

arXiv comment5 pages, 4 figures Phys Rev B (rapid commun) to appear (2010)

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• FeCr${}_2$S${}_4$ in magnetic fields: possible evidence for a multiferroic ground state
• Singlet-triplet excitations and long range entanglement in the spin-orbital liquid candidate FeSc2S4
• Antiferromagnetic and Orbital Ordering on a Diamond Lattice Near Quantum Criticality
• Emergent quantum criticality from spin-orbital entanglement in $d^8$ Mott insulators: the case of a diamond lattice antiferromagnet
• Growth and Characterization of Iron Scandium Sulfide (FeSc2S4)
• Magnetic field dependence of excitations near spin-orbital quantum criticality
• Theory of excitations and dielectric response at a spin-orbital quantum critical point
• Resolving structural changes and symmetry lowering in spinel FeCr2S4