Effects of band hybridization on interface magnetism: Ni overlayers on Fe(001)

J. I. Lee; S. C. Hong; A. J. Freeman

doi:10.1016/0304-8853(92)91508-Q

Effects of band hybridization on interface magnetism: Ni overlayers on Fe(001)

J. I. Lee^*, S. C. Hong, A. J. Freeman

^*Corresponding author for this work

Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Abstract

Surface and interface magnetism of metastable bcc Ni monolayer (1Ni/Fe) and bilayer (2Ni/Fe) as overlayers on Fe(001) are investigated using the FLAPW band method within the local spin density approximation. Total energy calculations show that the NiFe bond length (2.39 a.u.) in 1Ni/Fe is less relaxed compared to that of 2Ni/Fe (2.34 a.u.). The magnetic moment (0.86μ_B) of the surface Ni atom in 1Ni/Fe is found to be enhanced from those of the surface and interface Ni atoms (0.69μ_B for both) in 2Ni/Fe due to the strong hybridization between the d bands of Fe and Ni. The calculated charge and spin densities, single-particle energy bands, and hyperfine fields for both 1Ni/Fe and 2Ni/Fe are presented.

Original language	English (US)
Pages (from-to)	1684-1686
Number of pages	3
Journal	Journal of Magnetism and Magnetic Materials
Volume	104-107
Issue number	PART 3
DOIs	https://doi.org/10.1016/0304-8853(92)91508-Q
State	Published - Feb 2 1992

Funding

Work in Korea was supported by the KOSEF through the Center for Theoretical Physics of the Seoul National University and work at Northwestern Univer- sitv was supported by the National Science Foundation (Grant No. DMR88-16126).

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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title = "Effects of band hybridization on interface magnetism: Ni overlayers on Fe(001)",

abstract = "Surface and interface magnetism of metastable bcc Ni monolayer (1Ni/Fe) and bilayer (2Ni/Fe) as overlayers on Fe(001) are investigated using the FLAPW band method within the local spin density approximation. Total energy calculations show that the NiFe bond length (2.39 a.u.) in 1Ni/Fe is less relaxed compared to that of 2Ni/Fe (2.34 a.u.). The magnetic moment (0.86μB) of the surface Ni atom in 1Ni/Fe is found to be enhanced from those of the surface and interface Ni atoms (0.69μB for both) in 2Ni/Fe due to the strong hybridization between the d bands of Fe and Ni. The calculated charge and spin densities, single-particle energy bands, and hyperfine fields for both 1Ni/Fe and 2Ni/Fe are presented.",

author = "Lee, {J. I.} and Hong, {S. C.} and Freeman, {A. J.}",

note = "Funding Information: Work in Korea was supported by the KOSEF through the Center for Theoretical Physics of the Seoul National University and work at Northwestern Univer- sitv was supported by the National Science Foundation (Grant No. DMR88-16126). Copyright: Copyright 2014 Elsevier B.V., All rights reserved.",

year = "1992",

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doi = "10.1016/0304-8853(92)91508-Q",

language = "English (US)",

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T1 - Effects of band hybridization on interface magnetism

T2 - Ni overlayers on Fe(001)

AU - Lee, J. I.

AU - Hong, S. C.

AU - Freeman, A. J.

N1 - Funding Information: Work in Korea was supported by the KOSEF through the Center for Theoretical Physics of the Seoul National University and work at Northwestern Univer- sitv was supported by the National Science Foundation (Grant No. DMR88-16126). Copyright: Copyright 2014 Elsevier B.V., All rights reserved.

PY - 1992/2/2

Y1 - 1992/2/2

N2 - Surface and interface magnetism of metastable bcc Ni monolayer (1Ni/Fe) and bilayer (2Ni/Fe) as overlayers on Fe(001) are investigated using the FLAPW band method within the local spin density approximation. Total energy calculations show that the NiFe bond length (2.39 a.u.) in 1Ni/Fe is less relaxed compared to that of 2Ni/Fe (2.34 a.u.). The magnetic moment (0.86μB) of the surface Ni atom in 1Ni/Fe is found to be enhanced from those of the surface and interface Ni atoms (0.69μB for both) in 2Ni/Fe due to the strong hybridization between the d bands of Fe and Ni. The calculated charge and spin densities, single-particle energy bands, and hyperfine fields for both 1Ni/Fe and 2Ni/Fe are presented.

AB - Surface and interface magnetism of metastable bcc Ni monolayer (1Ni/Fe) and bilayer (2Ni/Fe) as overlayers on Fe(001) are investigated using the FLAPW band method within the local spin density approximation. Total energy calculations show that the NiFe bond length (2.39 a.u.) in 1Ni/Fe is less relaxed compared to that of 2Ni/Fe (2.34 a.u.). The magnetic moment (0.86μB) of the surface Ni atom in 1Ni/Fe is found to be enhanced from those of the surface and interface Ni atoms (0.69μB for both) in 2Ni/Fe due to the strong hybridization between the d bands of Fe and Ni. The calculated charge and spin densities, single-particle energy bands, and hyperfine fields for both 1Ni/Fe and 2Ni/Fe are presented.

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JF - Journal of Magnetism and Magnetic Materials

IS - PART 3

ER -

Effects of band hybridization on interface magnetism: Ni overlayers on Fe(001)

Abstract

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