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A first‐principles study on the magnetism of an Fe chain along the [110] direction on Cu(001)
Author(s) -
Jin Ying Jiu,
Kim In Gee,
Lee Jae Il
Publication year - 2004
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200304570
Subject(s) - atom (system on chip) , magnetic moment , magnetism , chain (unit) , condensed matter physics , chemistry , moment (physics) , spin (aerodynamics) , crystallography , physics , quantum mechanics , thermodynamics , embedded system , computer science
The electronic structures and magnetism of an Fe chain along the [110] direction on Cu(001) (Fe[110] chain) were investigated by using the all‐electron full‐potential linearized augmented plane‐wave method within the generalized gradient approximation. The calculated results showed that the Fe magnetic moment of the Fe[110] chain is 2.99 μ B /atom. This value is much larger than that (2.22 μ B /atom) of the bcc bulk iron, but the value is smaller than that (3.20 μ B /atom) of the free standing Fe chain and that (3.11 μ B /atom) of the Fe chain along the [010] direction on Cu(001). Large enhancement of the Fe magnetic moment of the Fe[110] chain is explained by the localization of the Fe d‐band due to the reduced coordination number which is confirmed from the calculated spin‐polarized layer‐projected density of states. (© 2004 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)