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Magnetic interactions in 3d metal chains on Cu2X/Cu(001) (X = N, O): Comparison with corresponding unsupported chains

TitleMagnetic interactions in 3d metal chains on Cu2X/Cu(001) (X = N, O): Comparison with corresponding unsupported chains
Publication TypeJournal Article
Year of Publication2014
AuthorsUrdaniz M.C, Barral M.A, Llois A.M, Saùl A
JournalPhysical Review B
Volume90
Pagination195423
Date PublishedNov-2014
Type of ArticleArticle
ISSN1098-0121
Abstract

In this work we present a systematic study of the magnetic interactions within 3d transition-metal chains adsorbed on Cu2N and Cu2O monolayers grown on Cu(001). We are interested in the particular geometric adsorption configuration which gives rise, after relaxation, to the development of diatomic TM-X (X = N, O) chains. By using density functional theory (DFT), we calculate the energy difference between the ferromagnetic and antiferromagnetic intrachain configurations for Ti, V, Cr, Mn, Fe, and Co. Both substrates give rise, with minor differences, to the same magnetic trends, the only chains which are ferromagnetic after adsorption are Cr chains. By performing similar calculations in unsupported chains and introducing a tight-binding-model Hamiltonian based on physically reasonable assumptions we reproduce the magnetic trends obtained from the DFT calculations.

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DOI10.1103/PhysRevB.90.195423
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