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Electronic structure and magnetic properties of bcc Fe–Ni alloys
Author(s) -
Paduani C.
Publication year - 2003
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200301897
Subject(s) - magnetic moment , nickel , hyperfine structure , cluster (spacecraft) , condensed matter physics , density functional theory , materials science , work (physics) , moment (physics) , electronic structure , spin (aerodynamics) , fermi level , atomic physics , chemistry , thermodynamics , computational chemistry , physics , metallurgy , electron , quantum mechanics , computer science , programming language
In this work we present first‐principles electronic structure calculations with the molecular cluster discrete variational method to study Fe–Ni alloys in the bcc phase. The spin‐polarized calculations are based on a local‐density approximation of the density‐functional theory. The local moments are obtained for several configurations in 51‐atoms clusters, which include four shells of neighbors to study the behavior of the magnetic moments upon alloying iron–nickel. The calculations indicate that the local Fe moment increases slightly at lower concentrations, but decreases at higher Ni contents, whereas the Ni moment is practically constant. The calculated hyperfine field (Fermi contact term) decreases by increasing the nickel concentration in the alloys. In layered systems a first investigation indicates that the Ni atoms at the inner layers show an enhanced moment relative to surface layers, as verified by experiment. In the source is a populational effect, which arises from a depleted occupation in the minority spin channel. (© 2003 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)