Effect of atomic relaxations on magnetic properties of adatoms and small clusters

Pick, Štěpán; Stepanyuk, V. S.; Баранов, А. Н.; Hergert, W.; Bruno, P.

doi:10.1103/physrevb.68.104410

Cited by 38 publications

(34 citation statements)

References 39 publications

(34 reference statements)

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“…As mentioned before, we have placed the Co atoms of the nanoclusters on a perfect fcc Cu lattice, making no attempt to introduce lattice relaxation. Recent parameterized calculations [36], using tight-binding Hamiltonians fitted to KKR calculations, suggest that relaxations could be present in these systems. These relaxations may change inter-atomic distances, especially in the direction perpendicular to the surface plane and, in the case of the adsorbate clusters these changes may be significant.…”

Section: Resultsmentioning

confidence: 98%

Orbital moments of 3d adatoms and Co nanostructures on Cu(001) surfaces

Klautau

Frota-Pessôa

2005

Surface Science

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Section: Resultsmentioning

confidence: 98%

Orbital moments of 3d adatoms and Co nanostructures on Cu(001) surfaces

Klautau

Frota-Pessôa

2005

Surface Science

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“…Finally, the in-gap states provide a relatively high density of states at the Fermi energy which may profoundly alter the magnetic properties of the system, for instance: the magnetic anisotropy energy [49,50], the response of the impurities to external time-dependent perturbations [51][52][53], their magnetic stability against spin fluctuations [54], and many other phenomena. These properties are currently under investigation.…”

Section: Discussionmentioning

confidence: 99%

Ab initio investigation of impurity-induced in-gap states in Bi2Te3 and Bi2Se3

et al. 2018

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We investigate in-gap states emerging when a single 3d transition metal impurity is embedded in topological insulators (Bi 2 Te 3 and Bi 2 Se 3 ). We use a combined approach relying on first-principles calculations and an Anderson impurity model. By computing the local density of states of Cr, Mn, Fe, and Co embedded not only in surfaces of Bi 2 Te 3 and of Bi 2 Se 3 but also in their bulk phases, we demonstrate that in-gap states originate from the hybridization of the electronic states of the impurity with bulk bands and not with the topological surface states as is usually assumed. This finding is analyzed using a simplified Anderson impurity model. These observations are in contradiction with the prevailing models used to investigate the magnetic doping of topological insulators [R. R. Biswas et al., Phys. Rev. B 81, 233405 (2010)], which attribute the origin of the in-gap states to the hybridization with the topological surface states.

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“…In the past, calculations 24 on the magnetocrystalline anisotropy energy ͑MAE͒ of transition-metal adatoms on Ag and Au surfaces ͑where the spin-orbit coupling is strong͒ have shown that Cr and Mn adatoms have a MAE of less than 5 meV. On Ni, the effect should be weaker, as on Cu, where the MAE of a single Co adatom was calculated 25 to be less than 1 meV. Much stronger MAE was found, 2 e.g., for Co adatoms on Pt ͑MAE of the order of 10 meV͒ or for 5D adatoms on Ag and Au ͑MAE of the order of 30 meV͒, caused by the fact that the Fermi level is in the middle of the spin-down 3d shell of Co and by the strong spin-orbit coupling of the 5d adatoms and the Pt, Au, and Ag substrate.…”

Section: Limitations Of Present Calculationsmentioning

confidence: 99%

Noncollinear magnetism of Cr and Mn nanoclusters on Ni(111): Changing the magnetic configuration atom by atom

et al. 2007

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The Korringa-Kohn-Rostoker Green-function method for noncollinear magnetic structures was applied on Mn and Cr nanoclusters deposited on the Ni͑111͒ surface. We consider various dimers, trimers, and tetramers. We obtain collinear and noncollinear magnetic solutions, brought about by the competition of antiferromagnetic interactions. It is found that the triangular geometry of the Ni͑111͒ substrate, together with the intracluster antiferromagnetic interactions, is the main cause of the noncollinear states, which are secondarily affected by the cluster-substrate exchange interactions. The stabilization energy of the noncollinear, compared to the collinear, states is calculated to be typically of the order of 100 meV/ atom, while multiple local-energy minima are found, corresponding to different noncollinear states, differing typically by 1 -10 meV/ atom. Open structures exhibit sizable total moments, while compact clusters tend to have very small total moments, resulting from the complex frustration mechanisms in these systems.

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Effect of atomic relaxations on magnetic properties of adatoms and small clusters

Cited by 38 publications

References 39 publications

Orbital moments of 3d adatoms and Co nanostructures on Cu(001) surfaces

Orbital moments of 3d adatoms and Co nanostructures on Cu(001) surfaces

Ab initio investigation of impurity-induced in-gap states in Bi2Te3 and Bi2Se3

Noncollinear magnetism of Cr and Mn nanoclusters on Ni(111): Changing the magnetic configuration atom by atom

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