Electronic structure and magnetism of Fe3−x_{3-x}Vx_{x}X (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 Fe$_{3-x}$V$_{x}$X 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

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 $R$Mn$X$ compounds ($R$ = Mg, Ca, Sr, Ba, Y; $X$ = 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-$X$ 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 $\mu_{Mn}$ with the Mn-Mn and Mn-$X$ distances resulted from a redistribution between spin-up and spin-down $d$-Mn DOS rather than from different fillings of the Mn 3$d$-shell. Bearing in mind that the neutron diffraction data reported for the $R$Mn$X$ compounds are rather scattered, the KKR computations of $\mu_{Mn}$ are in fair agreement with the experimental values. Comparing density of states near $E_{F}$ obtained in different magnetic orderings, one can notice that the entitled $R$Mn$X$ 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 $E_{F}$, suggesting anomalous electron transport properties. In addition, the F-AF transition occurring in the disordered La$_{1-x}$Y$_{x}$MnSi alloy for the $0.8<x<1$ range is well supported by the DOS features of La$_{0.2}$Y$_{0.8}$MnSi. In contrast to the investigated $R$Mn$X$ 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.

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

Proposal to determine the Fermi-surface topology of a doped iron-based superconductor using bulk-sensitive Fourier-transform Compton scattering

We have carried out first-principles calculations of the Compton scattering spectra to demonstrate that the filling of the hole Fermi surface in LaO$_{1-x}$F$_{x}$FeAs produces a distinct signature in the Fourier transformed Compton spectrum when the momentum transfer vector lies along the [100] direction. We thus show how the critical concentration $x_c$, where hole Fermi surface pieces are filled up and the superconductivity mediated by antiferromagnetic spin fluctuations is expected to be suppressed, can be obtained in a bulk-sensitive manner.Comment: 4 pages, 6 figures, accepted in Physical Review