Influence of conduction electrons on the magnetism of cobalt grains in a copper matrix studied by density-functional theory

Gómez, Jordi; Guenzburger, Diana

doi:10.1103/physrevb.63.134404

Cited by 16 publications

(14 citation statements)

References 41 publications

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“…There are also some reports of calculations of magnetic moments of cobalt clusters embedded in a copper matrix. [20][21][22][23] Our goal in this work is to present ab initio and tightbinding (TB) calculations of spin and orbital magnetic moments, and MAE for small Co clusters embedded into the Cu(001) surface in a fully relaxed geometry. To the best of our knowledge, for the first time we demonstrate how embedding and atomic relaxations at the Co-Cu interface affect magnetic properties.…”

Section: Introductionmentioning

confidence: 99%

Magnetism and structure on the atomic scale: Small cobalt clusters in Cu(001)

et al. 2004

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The interplay between structure and magnetic properties of small cobalt clusters embedded in a Cu(001) surface is studied performing ab initio and tight-binding calculations in a fully relaxed geometry. We reveal that, despite the small macroscopic mismatch between Co and Cu, the strain relaxations at the interface have a profound effect on the structure of the clusters and the substrate. The physical mechanism responsible for the strain relaxations in embedded clusters is related to the size-dependent mesoscopic mismatch which has been recently introduced to understand homo-and heteroepitaxial growth at the mesoscale [O. V. Lysenko et al., Phys. Rev. Lett. 89, 126102 (2002)]. We show that the atomic relaxations strongly reduce the magnetic anisotropy energy (MAE) and the orbital magnetic moments of embedded clusters. The largest MAE of about 1.8 meV is found for a single Co atom in the Cu(001) surface. A strong enhancement of the spin magnetic moments in embedded clusters as compared to a single atom of Co incorporated in the Cu(001) surface is found. Magnetic properties of embedded and supported clusters are compared. While in supported clusters the MAE is strongly enhanced at the edge atoms, the immersion of the cluster into the surface and atomic relaxations make the distribution of the local MAE contributions and orbital-moment values almost homogeneous.

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Section: Introductionmentioning

confidence: 99%

Magnetism and structure on the atomic scale: Small cobalt clusters in Cu(001)

et al. 2004

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“…[9][10][11][12] The results obtained are contradictory. Of the ab initio calculations, Chuanyun et al 9 and Gómez and Guenzburger 12 both find a tendency for the local spin moment on the cobalt to increase away from the center reaching a maximum at the Co/Cu interface.…”

Section: Introductionmentioning

confidence: 99%

“…As noted, different approaches can give very different results. 9,11,12 To resolve the issue, we have treated the embedding copper matrix as a shell surrounding the cobalt core, and then increased the radius of the shell until the local moments converge. For small clusters, this requires a shell of around a thousand atoms.…”

Section: Introductionmentioning

confidence: 99%

Magnetic properties of cobalt clusters embedded in copper

Xie

Blackman

2002

Phys. Rev. B

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The magnetic properties of Co clusters of up to several hundred atoms embedded in a Cu matrix are studied using an improved tight-binding model previously developed. We find that the average local spin moment for Co grains in Cu tends to be slightly larger for larger grains, and unlike the free clusters, the local spin moment on Co tends to decrease toward the Co/Cu interface. However, both for free and Cu coated Co clusters, the local orbital moment on Co always increases away from the center.

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“…The local spin density of state is obtained by broadening the discrete eigenvalues spectrum with a set of Lorentzian functions [20,21]. The local magnetic moment is calculated by integrating the spin density within a Wigner-Seitz cell [22].…”

Section: Calculation Methodsmentioning

confidence: 99%

“…During the calculations, the one-electron Kohn-Sham equation for a cluster of atoms [19][20][21] is solved to obtain the eigenvectors, eigenvalues and Mulliken atomic orbital populations. The local spin density of state is obtained by broadening the discrete eigenvalues spectrum with a set of Lorentzian functions [20,21].…”

Section: Calculation Methodsmentioning

confidence: 99%