TY - JOUR
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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U2 - 10.1016/0304-8853(92)91508-Q
DO - 10.1016/0304-8853(92)91508-Q
M3 - Article
AN - SCOPUS:0027107233
SN - 0304-8853
VL - 104-107
SP - 1684
EP - 1686
JO - Journal of Magnetism and Magnetic Materials
JF - Journal of Magnetism and Magnetic Materials
IS - PART 3
ER -