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The local nuclear and magnetic structure of wustite, Fe1-xO, and the coupling between them, has been examined using reverse Monte Carlo refinements of variable-temperature neutron total scattering data. The results from this analysis suggest that the individual units in a tetrahedral defect cluster are connected along <110> vectors into a Koch-Cohen-like arrangement, with the majority of octahedral vacancies concentrated near these defects. Bond valence calculations indicate a change in the charge distribution on the cations with the charge on the tetrahedral interstitials increasing on cooling. The magnetic structure is more complex than previously thought, corresponding to a non-collinear spin arrangement described by a superposition of a condensed spin wave on the established type-II antiferromagnetic ordering. This leads to an architecture with four groups of cations each with different spin directions. The cations within the interstitial clusters appear to be weakly ferromagnetically coupled and their spins are correlated to the spins of the octahedral cations closest to them. This work not only provides further insight into the local structure of wustite but also a better understanding of the coupling between defect structures and magnetic and charge-ordering in complex materials.
Ab initio total energy calculations show that the antiferromagnetic (111) order is not the ground state for the ideal CuMnSb Heusler alloy in contrast to the results of neutron diffraction experiments. It is known, that Heusler alloys usually contain
Electrical conductivity, thermopower and magnetic properties of Fe-intercalated Fe0.33VSe2 has been reported between 4.2K - 300K. We observe a first order transition in the resistivity of the sintered pellets around 160K on cooling. The electronic pr
We report on density-functional-based tight-binding (DFTB) simulations of a series of amorphous arsenic sulfide models. In addition to the charged coordination defects previously proposed to exist in chalcogenide glasses, a novel defect pair, [As4]--
The olivine compound Mn2GeO4 is shown to feature both a ferroelectric polarization and a ferromagnetic magnetization that are directly coupled and point along the same direction. We show that a spin spiral generates ferroelectricity (FE), and a cante
Hexagonal Sr0.6Ba0.4MnO3 (SBMO) follows P63/mmc symmetry where MnO6 octahedra are both face-shared (Mn2O9 bi-octahedra) and corner-shared via oxygen anion. It undergoes ferroelectric (FE) and antiferromagnetic (AFM) orderings close to the room temper