Surface state vs orbital Kondo resonance at Cr(001): Arguments for a surface state interpretation

Budke, M.; Allmers, T.; Donath, M.; Bode, Matthias

doi:10.1103/physrevb.77.233409

Cited by 18 publications

(25 citation statements)

References 16 publications

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“…For β = 40 eV −1 the d z 2 orbital also shows a sharp resonance in the majority spin channel. Overall, the orbital contributions of the spectra are in line with experimental findings in reference [85].…”

Section: Electronic Structure Of the Cr(001) Surfacesupporting

confidence: 77%

“…For the surface atom we can observe a three-peak structure resembling the experimental situation (compare reference [85]). …”

Section: Electronic Structure Of the Cr(001) Surfacementioning

confidence: 65%

“…These measurements all reveal a sharp peak close the Fermi energy. The origin of the peak was so far discussed either to be of single particle nature (surface state, [85]) or of many-body nature (orbital Kondo effect [84]). Here, we review our work from reference [86] where we use the LDA+DMFT method to unravel the nature of the resonance in the electronic spectrum of Cr(001).…”

Section: Electronic Structure Of the Cr(001) Surfacementioning

confidence: 99%

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Realistic theory of electronic correlations in nanoscopic systems

Schüler

Barthel

Wehling

et al. 2017

Eur. Phys. J. Spec. Top.

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Abstract.Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications of theoretical approaches for the realistic description of the electronic and magnetic properties of nanostructures with correlated electrons. First, the implementation of a flexible interface between density functional theory and a variant of dynamical mean field theory (DMFT) highly suitable for the simulation of complex correlated structures is explained and illustrated. On the DMFT side, this interface is largely based on recent developments of quantum Monte Carlo and exact diagonalization techniques allowing for efficient descriptions of general four fermion Coulomb interactions, reduced symmetries and spin-orbit coupling, which are explained here. With the examples of the Cr (001) surfaces, magnetic adatoms, and molecular systems it is shown how the interplay of Hubbard U and Hund's J determines charge and spin fluctuations and how these interactions drive different sorts of correlation effects in nanosystems. Non-local interactions and correlations present a particular challenge for the theory of low dimensional systems. We present our method developments addressing these two challenges, i.e., advancements of the dynamical vertex approximation and a combination of the constrained random phase approximation with continuum medium theories. We demonstrate how non-local interaction and correlation phenomena are controlled not only by dimensionality but also by coupling to the environment which is typically important for determining the physics of nanosystems.a

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Section: Electronic Structure Of the Cr(001) Surfacesupporting

confidence: 77%

“…For the surface atom we can observe a three-peak structure resembling the experimental situation (compare reference [85]). …”

Section: Electronic Structure Of the Cr(001) Surfacementioning

confidence: 65%

Section: Electronic Structure Of the Cr(001) Surfacementioning

confidence: 99%

See 1 more Smart Citation

Realistic theory of electronic correlations in nanoscopic systems

Schüler

Barthel

Wehling

et al. 2017

Eur. Phys. J. Spec. Top.

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show abstract

“…However, the physical origin of this state is still controversial. 17,18 Originally interpreted as a d z 2-like surface state at energies close to the Fermi level, 19 an alternative explanation is an orbital Kondo resonance. 20 Although the exact nature of the electronic feature is unclear, it can serve as a characteristic marker for the presence of Cr.…”

Section: Growth Mode and Island-assisted Alloyingmentioning

confidence: 99%

Island-assisted interface alloying and magnetic polarization at submonolayer V/Cr(001) interfaces

et al. 2010

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Island-assisted interface alloying was observed during submonolayer deposition on Cr͑001͒ substrates at 525 K. Scanning tunneling spectroscopy suggests atomic interchange at the center of the islands during the early stages of growth, giving rise to a Cr core in the center of the island and a gradually increasing V concentration toward the island rim. The existence of a VCr alloy with equiatomic composition is concluded by comparing tunneling spectra measured at the island rim with density-functional theory calculations. Coalescence of the initial islands gives rise to inhomogeneous alloying at monolayer coverage. Antiferromagnetic coupling between the islands and the Cr͑001͒ substrate is found for coverages up to 0.50 atomic layers. At higher coverages, no magnetic contrast was observed.

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“…As shown in Figure 1(c), an intense peak is located at 20meV above the Fermi level and is consistent with previous reports of the Shockely d-derived surface state. 26,31 PTCDA molecules (97%, Sigma-Aldrich) were evaporated from a heated quartz crucible and deposited onto a room temperature Cr(001) surface in a preparation chamber (base pressure <1×10 -9 Torr) connected to the UHV STM chamber by a gate valve. Deposition rate was monitored by a quartz crystal microbalance (QCM).…”

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confidence: 99%