Majority- and minority-spin-band directional Compton profiles in iron

Collins, Stephen P.; Cooper, Malcolm; Timms, D N; Brahmia, A; Laundy, D.; Kane, P.P.

doi:10.1088/0953-8984/1/45/023

Cited by 17 publications

(10 citation statements)

References 26 publications

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“…The interesting crystal-anisotropy effect on MCP of iron was demonstrated by Cooper et al [5], and improved results were reported in Refs. [6] and [7]. MCPs of iron, cobalt, nickel, and gadolinium were also reported by Mills [8] using an x-ray phase plate, which converts linearly polar-ized X rays into elliptically polarized ones.…”

Section: (0mentioning

confidence: 75%

Three-dimensional momentum density of magnetic electrons in ferromagnetic iron

et al. 1993

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Experimental and theoretical three-dimensional momentum densities of magnetic electrons in ferromagnetic iron are reported for the first time and are found to be in good qualitative agreement. The experimental momentum density is reconstructed from fourteen one-dimensional magnetic Compton profiles, and the theoretical one is calculated by the full-potential linearized augmented-plane-wave method. The experiment indicates that the theory slightly underestimates the negative spin polarization of the .v,/7-like electrons in the first Brillouin zone and slightly overestimates umklapp processes.

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Section: (0mentioning

confidence: 75%

Three-dimensional momentum density of magnetic electrons in ferromagnetic iron

et al. 1993

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“…The computed Magnetic Compton Profile (MCP) spectra for Ni [7][8][9][10][11][12][13][14][15] and Fe 9,12,16,17 have been previously reported in the literature. The analysis of spectra covers the aspects of multiple scattering, core contribution, relativistic effects and electronic correlations.…”

Section: Introductionmentioning

confidence: 99%

“…Along the [111] direction prominent features of the MCP for Fe and Ni are (i) the negative polarization of s− and p−bands at low momentum, (ii) dips in the MCP profiles near p z = 0 a.u., and the (iii) periodic features due to the Umklapp processes at momenta p = k ± n G, where G is the reciprocallattice vector and n ∈ Z. Generally, the theory overestimates the MCP spectra near p z = 0 irrespective of the band-structure method used in the Density Func-tional Theory (DFT) calculations [7][8][9][10][11]16,17 . This discrepancy have been attributed to the inadequate treatment of the electron-electron correlations in the Local Density Approximation (LDA) or its gradient corrected (GGA) type independent-particle-models for the exchange correlations of DFT.…”

Section: Introductionmentioning

confidence: 99%

Magnetic Compton profiles of disordered Fe0.5Ni0.5 and ordered FeNi alloys

et al. 2018

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We study the magnetic Compton profile (MCP) of the disordered Fe0.5Ni0.5 and of the ordered FeNi alloys and discuss the interplay between structural disorder and electronic correlations. The Coherent Potential Approximation is employed to model the substitutional disorder within the single-site approximation, while local electronic correlations are captured with the Dynamical Mean Field Theory. Comparison with the experimental data reveals the limitation of local spin-density approximation in low momentum region, where we show that including local but dynamic correlations the experimental spectra is excellently described. We further show that using local spin-density approximation no significant difference is seen between the MCP spectra of the disordered Fe0.5Ni0.5 and a hypothetical, ordered FeNi alloy with a simple cubic unit cell. Only by including the electronic correlations, the spectra significantly separate, from the second Brillouin zone boundary down to zero momenta. The difference between the MCP spectra of ordered and disordered alloys is discussed also in terms of the atomic-type decompositions. Finally based on the presented calculations we predict the shape of the MCP profile for the ordered FeNi alloy along the [111] direction.

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“…but below that a delocalized contribution, with a reverse spin polarization is evident and that needs a band calculation for its description. [19][20][21] There is no band-structure calculation available for the 3d electrons in CeFe 2 . The moments that we deduce here are therefore not unique because a more realistic band model could change the partial profiles at low momenta with a consequent effect on the moments deduced from the enclosed areas.…”

Section: Discussionmentioning

confidence: 99%