6 research outputs found
Electronic structure and magnetic properties of RMnX (R= Mg, Ca, Sr, Ba, Y; X= Si, Ge) studied by KKR method
Electronic structure calculations, using the charge and spin self-consistent
Korringa- Kohn-Rostoker (KKR) method, have been performed for several Mn
compounds ( = Mg, Ca, Sr, Ba, Y; = Si, Ge) of the CeFeSi-type structure.
The origin of their magnetic properties has been investigated emphasizing the
role of the Mn sublattice. The significant influence of the Mn-Mn and Mn-
interatomic distances on the Mn magnetic moment value is delineated from our
computations, supporting many neutron diffraction data. We show that the marked
change of with the Mn-Mn and Mn- distances resulted from a
redistribution between spin-up and spin-down -Mn DOS rather than from
different fillings of the Mn 3-shell. Bearing in mind that the neutron
diffraction data reported for the Mn compounds are rather scattered, the
KKR computations of are in fair agreement with the experimental
values. Comparing density of states near obtained in different magnetic
orderings, one can notice that the entitled Mn systems seem to 'adapt'
their magnetic structures to minimize the DOS in the vicinity of the Fermi
level. Noteworthy, the SrMnGe antiferromagnet exhibits a pseudo-gap behaviour
at , suggesting anomalous electron transport properties. In addition,
the F-AF transition occurring in the disordered LaYMnSi alloy for
the range is well supported by the DOS features of
LaYMnSi. In contrast to the investigated Mn compounds,
YFeSi was found to be non-magnetic, which is in excellent agreement with the
experimental data.Comment: 10 pages + 14 figures, to appear in Eur. Phys. Jour.
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