Publication details

Magnetically dead layers at sp-impurity-decorated grain boundaries and surfaces in nickel

Authors

VŠIANSKÁ Monika ŠOB Mojmír

Year of publication 2011
Type Article in Periodical
Magazine / Source Physical Review B
MU Faculty or unit

Central European Institute of Technology

Citation
Web http://link.aps.org/doi/10.1103/PhysRevB.84.014418
Doi http://dx.doi.org/10.1103/PhysRevB.84.014418
Field Solid matter physics and magnetism
Keywords magnetically dead layers; sp-impurity-decorated grain boundaries and surfaces; nickel
Description With the help of ab initio electronic structure calculations, we study segregation of the sp elements (Al, Si, P, S, Ga, Ge, As, Se, In, Sn, Sb, and Te) at the Sigma5(210) grain boundary (GB) and (210) free surface (FS) in fcc FM nickel. Whereas there is a slight enhancement of magnetization at the clean GB and FS with respect to bulk nickel (3–7% and 24%, respectively), most of these impurities nearly kill or substantially reduce the magnetic moments at the FS and, when segregating interstitially at the GB (i.e., Si, P, S, Ge, As, and Se), they produce magnetically dead layers at the boundary. We demonstrate that the existence of magnetically dead layers is a common phenomenon at the sp-impurity-decorated GB and FS in nickel. It is caused by a strong hybridization of sp states of the impurities with the d states of nickel and a redistribution of electron states in both majority and minority bands.
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