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@article{953207, author = {Všianská, Monika and Šob, Mojmír}, article_number = {1}, doi = {http://dx.doi.org/10.1103/PhysRevB.84.014418}, keywords = {magnetically dead layers; sp-impurity-decorated grain boundaries and surfaces; nickel}, language = {eng}, issn = {1098-0121}, journal = {Physical Review B}, title = {Magnetically dead layers at sp-impurity-decorated grain boundaries and surfaces in nickel}, url = {http://link.aps.org/doi/10.1103/PhysRevB.84.014418}, volume = {84}, year = {2011} }
TY - JOUR ID - 953207 AU - Všianská, Monika - Šob, Mojmír PY - 2011 TI - Magnetically dead layers at sp-impurity-decorated grain boundaries and surfaces in nickel JF - Physical Review B VL - 84 IS - 1 SP - "014418-1"-"014418-5" EP - "014418-1"-"014418-5" PB - The American Phys. Society SN - 10980121 KW - magnetically dead layers KW - sp-impurity-decorated grain boundaries and surfaces KW - nickel UR - http://link.aps.org/doi/10.1103/PhysRevB.84.014418 L2 - http://link.aps.org/doi/10.1103/PhysRevB.84.014418 N2 - 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. ER -
VŠIANSKÁ, Monika and Mojmír ŠOB. Magnetically dead layers at sp-impurity-decorated grain boundaries and surfaces in nickel. \textit{Physical Review B}. The American Phys. Society, 2011, vol.~84, No~1, p.~''014418-1''-''014418-5'', 5 pp. ISSN~1098-0121. Available from: https://dx.doi.org/10.1103/PhysRevB.84.014418.
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