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- W2016087174 abstract "We present a theoretical analysis of magnetic ordering in the pyrites MnS2, MnSe2 and MnTe2 at 0 K. All orderings are experimentally antiferromagnetic, of third kind (AF3) in MnS2, a mixture of first and third kinds (AF3/AF1) in MnSe2 and of first kind (AF1) in MnTe2. An effective electron model is used, with one electron replacing the unpaired electrons on the cation, and two spin-paired electrons replacing the outer electrons of the “molecular anion” X2-2. The latter are placed on a molecular orbital with bonding, alternatively antibonding, character. Exchange-perturbation theory is applied to the system Mn2+−X2-2−Mn2+ with different geometries. Calculated values for the exchange parameters J1 and J2 in the antibonding case are in reasonable agreement with experiment. The problem remains that these J1 and J2 do not yield correct magnetic structures as obtained from neutron diffraction data. A change in parameters can stabilize AF3 for MnS2, but definitely favours second-kind ordering (AF2) for MnSe2 and MnTe2. The possiblity of an interpretation taking into account also delocalized electrons is discussed." @default.
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- W2016087174 title "Magnetic ordering in manganese pyrites" @default.
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