Magnetic dimers of transition-metal atoms on the Ag(001) surface

Vs, Stepanyuk; Hergert, W.; Rennert, P.; Wildberger, K.; Zeller, R.; Dederichs, P. H.

doi:10.1103/physrevb.54.14121

Cited by 36 publications

(12 citation statements)

References 42 publications

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“…These results are in good agreement with the calculations performed for the 4d dimers on the Ag͑001͒ surface. 38 In the case of the 4d dimers the energy difference between the AFM and the FM solutions is systematically larger than the difference ⌬Eϭ⌬E FM Ϫ⌬E AFM in Table I. For example, for a Mo dimer the AFM state is more stable than the FM one, with moments, respectively, of m AFM ϭ3.17 B and m FM ϭ2.12 B , 37 and an energy difference of about 50 mRy.…”

Section: B Antiferromagnetic Solutionsmentioning

confidence: 86%

“…But it is well known from general theorems about tight-binding bands 34 that there is a tendency towards antiferromagnetism for elements in the middle of transition metal series. Indeed antiferromagnetic solutions were obtained for finite-length 4d chains 37,38 and by means of total energy calculations they were predicted to be the more stable solutions for Nb and Mo dimers on the Ag͑100͒ terrace.…”

Section: B Antiferromagnetic Solutionsmentioning

confidence: 97%

“…For example, for a Mo dimer the AFM state is more stable than the FM one, with moments, respectively, of m AFM ϭ3.17 B and m FM ϭ2.12 B , 37 and an energy difference of about 50 mRy. 38 For the Mo row a much smaller energy difference ⌬E between FM and AFM solutions is obtained, i.e., ⌬E ϭ8.6 mRy. The 4d monolayers with FM ordering on the Ag͑001͒ surface 2 showed total energies with similar order of magnitude; the largest magnetic moment was found for Ru, mϭ1.73 B with ⌬E FM ϭ6.7 mRy above the paramagnetic solutions.…”

Section: B Antiferromagnetic Solutionsmentioning

confidence: 99%

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Magnetic4dmonoatomic rows on Ag vicinal surfaces

et al. 2001

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The magnetic properties of 4d monoatomic rows on Ag substrates have been studied by ab initio calculations using the screened Korringa-Kohn-Rostoker ͑SKKR͒ Green's function method within density functional theory ͑DFT͒ in its local spin density approximation ͑LSDA͒. The rows were placed at step-edge ͑step decoration͒ and on terrace positions of different vicinal Ag surfaces, i.e., fcc ͑711͒, fcc ͑410͒, and fcc ͑221͒. The results for the magnetic moments are explained in terms of the different coordination numbers of the row atoms and the different hybridization between the rather extended 4d orbitals of the row atoms and the sp-like valence electrons of the Ag substrates. For the fcc ͑711͒ vicinal surface, we explore the possibility of antiferromagnetic coupling between the atoms in each row and discuss, by means of total energy calculations, the stability of the antiferromagnetic solutions with respect to the ferromagnetic ones.

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Section: B Antiferromagnetic Solutionsmentioning

confidence: 86%

Section: B Antiferromagnetic Solutionsmentioning

confidence: 97%

Section: B Antiferromagnetic Solutionsmentioning

confidence: 99%

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Magnetic4dmonoatomic rows on Ag vicinal surfaces

et al. 2001

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“…As atoms merge, subtle changes in orbital overlap and symmetry cause charge to shift from one atomic state to another, leading to a variation in local magnetic moments and exchange interactions. 1,2 Although such microscopic properties are usually inferred from macroscopic observations, recent advances in scanning tunneling microscopy ͑STM͒ have opened the possibility of probing local interactions in magnetic structures assembled atom by atom at surfaces. [3][4][5] At a surface, however, atomic scale magnetic structures can interact with the electronic degrees of freedom of the substrate, leading to the Kondo effect.…”

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confidence: 99%

Observation of spectral evolution during the formation of aNi2Kondo molecule

et al. 2002

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We have used atomic manipulation and scanning tunneling spectroscopy to study the evolution in electronic properties that occurs as two Ni atoms are merged into a single magnetic molecule on Au͑111͒. We observe energetic shifting of molecular d-orbitals and a strong decrease in the molecular Kondo temperature as Ni-Ni separation is reduced to 3.4Ϯ0.3 Å. These results are qualitatively explained by a combination of a spin-1 2 s-d model and density-functional calculations.

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“…All these methods share the same approach, i.e., they solve the problem in a finite volume taking into account the infinite host via appropriate boundary conditions for the Green's function. The Dyson equation, 11,12 the Korringa-Kohn-Rostoker method, 13,14 and the embedding method 15,16 are well known examples. Once the single particle Green's function of the interacting system is available one could compute the total energy.…”

Section: Introductionmentioning

confidence: 99%

Long-range contributions to the total energy of an impurity in an extended substrate

Menchini¹,

Trioni²,

Brivio³

2003

Phys. Rev. B

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A study of the total energy of an isolated impurity in an extended substrate is presented. The approach is based on the Green's function embedding method within the density functional theory framework. We explicitly take care of the influence of an infinite substrate and introduce the contributions to the total energy of an isolated impurity deriving from long range charge density oscillations. Total energies for a substitutional Al atom in Mg and Na bulks calculated in this way are compared with those obtained by expressions limited to smaller regions, focusing on accuracy and convergence as function of the self-consistent calculation volume. A faster and variational ͑monotonic͒ convergence is obtained by using the energy expression proposed in this paper.

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Magnetic dimers of transition-metal atoms on the Ag(001) surface

Cited by 36 publications

References 42 publications

Magnetic4dmonoatomic rows on Ag vicinal surfaces

Magnetic4dmonoatomic rows on Ag vicinal surfaces

Observation of spectral evolution during the formation of aNi2Kondo molecule

Long-range contributions to the total energy of an impurity in an extended substrate

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