Magnetism at high-index transition-metal surfaces and the effect of metalloid impurities: Ni(210)

W. T. Geng, Arthur J Freeman, R. Q. Wu

Research output: Contribution to journalArticle

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Abstract

Structural, electronic, and magnetic properties near the Ni(210) surface and the effect of Li, B, P, and Ca impurities are determined by means of the all-electron total energy/atomic force full-potential linearized augmented plane wave method with the generalized gradient approximation. For the Ni(210) clean surface, simulated with an 11-layer slab, multilayer relaxation is found to be confined to the top three layers. The magnetic moment of the surface Ni layer, 0.79μB, is enhanced by 27%, compared with its bulk value. This result confirms the well-accepted understanding that the reduced coordination number at a clean transitionmetal surface with a high index leads to enhanced magnetic moments. Boron and P strongly alter the atomic structure at the Ni(210) surface, whereas Li and Ca have only a slight influence, due to the weak chemical bonding with the nickel substrate. It is found that all four selected elements exert detrimental effects off the Ni(210) surface magnetism. The effects of B and P are stronger than those of Li and Ca, mainly due to their stronger hybridization with the nickel d states. An analysis of the results for B and P suggests that it is the stronger magnetization of its free standing monolayer that makes P more detrimental than B on the nickel surface magnetism.

Original languageEnglish
Article number064427
Pages (from-to)644271-644278
Number of pages8
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume63
Issue number6
Publication statusPublished - 2001

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Metalloids
metalloids
Magnetism
metal surfaces
Transition metals
transition metals
Impurities
impurities
Nickel
nickel
Magnetic moments
magnetic moments
nuclear energy
Boron
coordination number
atomic structure
surface layers
Nuclear energy
Electronic properties
boron

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Magnetism at high-index transition-metal surfaces and the effect of metalloid impurities : Ni(210). / Geng, W. T.; Freeman, Arthur J; Wu, R. Q.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 63, No. 6, 064427, 2001, p. 644271-644278.

Research output: Contribution to journalArticle

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