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

Benea, D.; Minar, J.; Ebert, H. und Chioncel, L. (2018): Magnetic Compton profiles of disordered Fe0.5Ni0.5 and ordered FeNi alloys. In: Physical Review B, Bd. 97, Nr. 14, 144408

Abstract

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 the 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 FeNi alloy having the ordered CuAu L1(0) structure. 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.

• Dokumententyp: Zeitschriftenartikel
• Fakultät: Chemie und Pharmazie > Department Chemie
• Themengebiete: 500 Naturwissenschaften und Mathematik > 540 Chemie
• ISSN: 2469-9950
• Sprache: Englisch