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

M. C. Urdaniz, M. A. Barral, A. M. Llois, and A. Saúl
Phys. Rev. B 90, 195423 – Published 18 November 2014

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 TMX(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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  • Received 10 July 2014
  • Revised 29 October 2014

DOI:https://doi.org/10.1103/PhysRevB.90.195423

©2014 American Physical Society

Authors & Affiliations

M. C. Urdaniz1, M. A. Barral1,2, A. M. Llois1,2, and A. Saúl3,4,5

  • 1Departamento de Física, Comisión Nacional de Energía Atómica, Gral. Paz 1499, 1650 San Martín, Buenos Aires, Argentina
  • 2Departamento de Física “Juan José Giambiagi,” Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón I, 1428 Buenos Aires, Argentina
  • 3CINaM, Université d'Aix Marseille-CNRS, Campus de Luminy, case 913, 13288 Marseille Cedex 9, France
  • 4Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, USA
  • 5MultiScale Material Science for Energy and Environment, UMI 3466 CNRS-MIT, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, USA

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Issue

Vol. 90, Iss. 19 — 15 November 2014

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