Multiorbital electronic correlation effects of Co adatoms on graphene: An ionic Hamiltonian approach

Tacca, Marcos Sebastian; Jacob, Timo; Goldberg, E. C.

doi:10.1103/physrevb.101.125419

Cited by 3 publications

(7 citation statements)

References 65 publications

(172 reference statements)

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“…We consider the infinite-U approximation in a strong Hund's rule coupling regime, in which the configuration space is restricted to states with total spin S and S − 1 2 [1]. The infinite-U approach has been used for the description of atom-surface interacting systems in out-of-equilibrium dynamical and stationary situations [33,34,[37][38][39][40][41][44][45][46][47]. In particular, in Ref.…”

Section: Theory a Ionic Hamiltonianmentioning

confidence: 99%

“…In particular, in Ref. [33] we applied it to the study of a Co adatom on graphene, including the five Co d valence orbitals in a correlated way. In this work we extend our correlated d orbitals model to incorporate the Co 4s orbital, treated within an independent electron approximation.…”

Section: Theory a Ionic Hamiltonianmentioning

confidence: 99%

“…The Green functions are calculated by using the equations of motion method (EOM) [35,36] and closing the system of equations that involve an increasing number of particles in a second order in the atom-band coupling term [34]. The resolution method has been extensively discussed in different applications of this approach [33,34,[37][38][39][40][41], and therefore we present the derivation and final expressions in Appendix A.…”

Section: B Green Functions and Conductance Expressionsmentioning

confidence: 99%

“…For the description of the system, we use the Anderson Hamiltonian in its ionic form [1,32]. We extend a previously proposed multiorbital correlated model [33] to incorporate the 4s orbital as an additional conduction channel treated within a mean-field like approximation that assumes no contribution to the Co spin polarization. We solve the ionic Hamiltonian by means of Green functions calculated using the equation of motion (EOM) method, closing the system of equations in a second order in the atom-band coupling term [34][35][36].…”

Section: Introductionmentioning

confidence: 99%

“…We solve the ionic Hamiltonian by means of Green functions calculated using the equation of motion (EOM) method, closing the system of equations in a second order in the atom-band coupling term [34][35][36]. This method has been used in several systems where many-body effects become relevant [33,34,[37][38][39][40][41]. The introduction of the Hamiltonian and its solution are presented in Section II.…”

Section: Introductionmentioning

confidence: 99%

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Surface states influence in the conductance spectra of Co adsorbed on Cu(111)

Tacca,

Jacob,

Goldberg

2021

Preprint

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We calculate the conductance spectra of a Co atom adsorbed on Cu(111), considering the Co 3d orbitals within a correlated multiple configurations model interacting through the substrate band with the Co 4s orbital, which is treated in a mean-field like approximation. By symmetry, only the d z 2 orbital couples with the s orbital through the Cu bands, and the interference between both conduction channels introduces a zero-bias anomaly in the conductance spectra. We find that, while the Kondo resonance is mainly determined by the interaction of the Co d orbitals with the bulk states of the Cu(111) surface, a proper description of the contribution given by the coupling with the localized surface states to the Anderson widths is crucial to describe the interference line shape. We find that the coupling of the Co 4s orbital with the Shockley surface states is responsible of two main features observed in the measured conductance spectra, the dip shape around the Fermi energy and the resonance structure at the surface state low band edge.

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