We have determined the screened on-site Coulomb repulsion in graphite and single wall carbon nanotubes by measuring their Auger spectra and performing a new theoretical analysis based on an extended Cini-Sawatzky approach where only one fit parameter is employed. The experimental lineshape is very well reproduced by the theory and this allows to determine the value of the screened on-site repulsion between 2p states, which is found to be 2.1 eV in graphite and 4.6 eV in nanotubes. The latter is robust by varying the nanotube radius from 1 to 2 nm.Carbon nanostructures continue to be an intense field of both fundamental and applied research because of the recent discoveries of several of their unusual physical properties. Among these one can recall (i) the observation of the anomalous integer quantum Hall effect in planar graphene [1,2] (ii) the measurement of superconductivity at 11.5 K in Ca intercalated graphite and (iii) intrinsic superconductivity in multi-wall[5] and ultra-small[4] carbon nanotubes at temperatures of 12 and 15 K respectively. In the light of these unprecedented properties and related new physics, the study and the quantitative estimate of electronic correlations in these carbon nanostructures are of paramount fundamental importance. In fact, in one-dimensional conductors, like metallic nanotubes, the electronic interactions have a dramatic impact on their electronic properties, giving rise to the so-called Luttinger liquid behavior. This manifests in the power-law dependence of observables such as the tunneling density of states (DOS), of which suppression at low energies has been observed in conductance measurements [6,7]. More importantly the accurate estimate of the screened Coulomb repulsion is a challenging problem that should be dealt within any theoretical study aiming at addressing the question of superconductivity.Auger electron spectroscopy is a powerful experimental tool which permits the characterization of the effective interaction between electrons in solids. In particular the Auger lineshape is proportional to the 2-particle interacting DOS as a consequence of two valence holes creation on the same lattice site caused by the X-ray photoemission of a deep core electron. Several attempts have been made to interpret the Auger spectra of amorphous graphite [8] and highly oriented pyrolitic graphite (HOPG) [9] but a satisfactory description is still to come. Moreover only few experimental data on single wall carbon nanotubes (SWCNTs) Auger lineshape are available [9]. Furthermore, no theoretical effort introducing Coulomb repulsion in SWCNTs has been attempted so far.
Spin selectivity in angle-resolved Auger photoelectron coincidence spectroscopy (AR-APECS) is used to probe electron correlation in ferromagnetic thin films. In particular, exploiting the AR-APECS capability to discriminate Auger electron emission events characterized by valence hole pairs created either in the high or in the low total spin state, a strong correlation effect in the Fe M(2,3)VV Auger line shape (measured in coincidence with the Fe 3p photoelectrons) of Fe/Cu(001) thin films is detected and ascribed to interactions within the majority spin subband. Such an assignment follows from a close comparison of the experimental AR-APECS line shapes with the predictions of a model based on spin polarized density functional theory and the Cini-Sawatzky approach.
We propose an ab initio method to evaluate the core-valence-valence Auger spectrum of systems with filled valence bands. The method is based on the Cini-Sawatzky theory and aims at estimating the parameters by first-principles calculations in the framework of density-functional theory ͑DFT͒. Photoemission energies and the interaction energy for the two holes in the final state are evaluated by performing DFT simulations for the system with varied population of electronic levels. Transition matrix elements are taken from atomic results. The approach takes into account the nonsphericity of the density of states of the emitting atom, spin-orbit interaction in core and valence, and nonquadratic terms in the total-energy expansion with respect to fractional occupation numbers. It is tested on two benchmark systems, Zn and Cu metals, leading in both cases to L 23 M 45 M 45 Auger peaks within 2 eV from the experimental ones. Detailed analysis is presented on the relative weight of the various contributions considered in our method, providing the basis for future development. Especially problematic is the evaluation of the hole-hole interaction for systems with broad valence bands: our method underestimates its value in Cu, while we obtain excellent results for this quantity in Zn.
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