126 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.
Electronic structure and magnetism of FeVX (X = Si, Ga and Al) alloys by the KKR-CPA method
We present first principles charge- and spin-selfconsistent electronic
structure computations on the Heusler-type disordered alloys FeVX
for three different metalloids X=(Si, Ga and Al). In these calculations we use
the methodology based on the Korringa-Kohn- Rostoker formalism and the
coherent-potential approximation (KKR-CPA), generalized to treat disorder in
multi-component complex alloys.Comment: RevTeX, 17 pages, 15 figures, to appear in Phys. Rev. B on Nov. 15
199
Theoretical search for superconductivity in Sc3XB perovskites and weak ferromagnetism in Sc3X (X = Tl, In, Ga, Al)
A possibility for a new family of intermetallic perovskite superconductors
Sc3XB, with X = Tl, In, Ga and Al, is presented as a result of KKR electronic
structure and pseudopotential phonon calculations. The large values of computed
McMillan--Hopfield parameters on scandium suggest appearance of
superconductivity in Sc3XB compounds. On the other hand, the possibility of
weak itinerant ferromagnetic behavior of Sc3X systems is indicated by the small
magnetic moment on Sc atoms in two cases of X =~ l and In. Also the electronic
structure and resulting superconducting parameters for more realistic case of
boron--deficient systems Sc3XB_x are computed using KKR--CPA method, by
replacing boron atom with a vacancy. The comparison of the calculated
McMillan--Hopfield parameters of the Sc3XB series with corresponding values in
MgCNi3 and YRh3B superconductors is given, finding the favorable trends for
superconductivity.Comment: 13 pages, 13 figures. v3 - revise
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