Magnetic properties of Fe chains on Cu2N/Cu(100): A density functional theory study

Abstract

High field nuclear magnetic resonance in transition metal substituted BaFe2As2Are trinuclear superhalogens promising candidates for building blocks of novel magnetic materials? A theoretical prospect from combined broken-symmetry density functional theory and ab initio study

Magnetic interactions in3dmetal chains onCu2X/Cu(001)(X=Urdaniz1, Barral2, Llois3 et al. 2014Phys. Rev. B6050View full textAdd to dashboardCite

“…Assuming a Heisenberg Hamiltonian, we estimate a value of 4.8 meV from the calculated energy difference E = 2S 2 J = 60 meV and a spin S = 5/2. The AFM ground state for Fe chains agrees with the ground state found for Fe dimers and trimers calculated by using GGA + U [31,32] by Nicklas et al [33]. Their estimate of the effective interaction for the dimer, J = 28 meV, and trimer, J = 34 meV, are in good agreement with the J = 40 meV estimated by ourselves from the energy difference E = 180 meV and a spin S = 3/2.…”

Electronic properties of transition metal atoms onCu2N/Cu(100)

“…In the second stage, the meshes used were 8 × 8 × 1 for the small supercell and 6 × 6 × 1 for the big one. In all the calculations we used a smearing with a broadening parameter of 0.005-0.02 Ry, in line with previous work [21,29,31], and we fixed the cutoff energies for the wave function and charge density at 40-80 Ry and 400-800 Ry respectively. For the ELK calculations, we started from the relaxed structures obtained with QE.…”

“…Density functional theory (DFT) calculations, most of them [2,21,[28][29][30][31][32][33][34][35] dealing with Ti, Mn, Fe, and Co adatoms on Cu 2 N/Cu(100), show that nor the charge, neither the magnetic moment of these magnetic atoms are quantized.…”

Extremely long-lived magnetic excitations in supported Fe chains

“…The very long lifetimes in the system are very sensitive to small variations in the magnetic structure parameters (exchange coupling and anisotropies). Computation of magnetic structure parameters have been performed via configuration interaction or DFT approaches for a variety of nanostructures at surfaces systems 15,18,19,20,43,44,45,46,47 . Further studies by ab initio approaches on the present system could be highly conclusive, despite the current difficulties in accurately computing magnetic structure parameters 48,49 .…”

“…Indeed, atomic-scale logical devices have been assembled using atom manipulation techniques. A variety of magnetic nanostructures, and in particular of chains of magnetic atoms, have been built and analysed in STM experiments 8,9,10,11,12,13,14 that has triggered a series of associated or parallel theoretical studies 15,16,17,18,19,20,21 .…”