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

VŠIANSKÁ, Monika and Mojmír ŠOB. Magnetically dead layers at sp-impurity-decorated grain boundaries and surfaces in nickel. Physical Review B. The American Phys. Society, vol. 84, No 1, p. "014418-1"-"014418-5", 5 pp. ISSN 1098-0121. doi:10.1103/PhysRevB.84.014418. 2011.

Basic information

• Original name: Magnetically dead layers at sp-impurity-decorated grain boundaries and surfaces in nickel
• Authors: VŠIANSKÁ, Monika (203 Czech Republic, belonging to the institution) and Mojmír ŠOB (203 Czech Republic, guarantor, belonging to the institution).
• Edition: Physical Review B, The American Phys. Society, 2011, 1098-0121.

Other information

• Original language: English
• Type of outcome: Article in a journal
• Field of Study: 10302 Condensed matter physics
• Country of publisher: United States of America
• Confidentiality degree: is not subject to a state or trade secret
• WWW: URL
• Impact factor: Impact factor: 3.691
• RIV identification code: RIV/00216224:14740/11:00050046
• Organization unit: Central European Institute of Technology
• Doi: http://dx.doi.org/10.1103/PhysRevB.84.014418
• UT WoS: 000293127900005
• Keywords in English: magnetically dead layers; sp-impurity-decorated grain boundaries and surfaces; nickel
• Tags: ok, rivok
• Tags: International impact, Reviewed

Abstract

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.

Links

• ED1.1.00/02.0068, research and development project: Name: CEITEC - central european institute of technology
• GA202/09/1786, research and development project: Name: Teoretické studium hranic zrn s bodovými poruchami a jejich agregáty

Investor: Czech Science Foundation, Theoretical studies of grain boundaries with point defects and their aggregates

• GD106/09/H035, research and development project: Name: Víceúrovňový design pokrokových materiálů

Investor: Czech Science Foundation

• MSM0021622410, plan (intention): Name: Fyzikální a chemické vlastnosti pokročilých materiálů a struktur

Investor: Ministry of Education, Youth and Sports of the CR, Physical and chemical properties of advanced materials and structures

• MUNI/A/0980/2009, interní kód MU: Name: Molekulární a supramolekulární stavební bloky pro nanostrukturované materiály (Acronym: MOSTNAMAT)

Investor: Masaryk University, Category A