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; A. SAÚL

PHYSICAL REVIEW B

AMER PHYSICAL SOC

Lugar: New York; Año: 2014 vol. 90

1098-0121

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. Using Density Functional Theory 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 result being ferromagnetic after adsorption are Cr ones.  By performing similarcalculations in unsupported chains and introducing a Tight-Bindingmodel Hamiltonian based on physically reasonable assumptions we havebeen able to reproduce the magnetic trends obtained from the DFTcalculations.