Image resonance in the many-body density of states at a metal surface

Fratesi, Guido; Brivio, Gian Paolo; Rinke, Patrick; Godby, R. W.

doi:10.1103/physrevb.68.195404

Cited by 25 publications

(30 citation statements)

References 27 publications

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“…By comparing the LDA and GWA density of states, this method has been able to identify an image potential surface resonance of large width. 12 Extension of this approach to semi-infinite realistic surfaces 23 could bring a wealth of accurate data on the spectral properties of surfaces and adsorbates, especially regarding the excited states. matrices to coincide on a smaller subset U ʚ V ʚ ⍀.…”

Section: Discussionmentioning

confidence: 99%

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Many-body method for infinite nonperiodic systems

2004

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A method to implement the many-body Green function formalism in the GW approximation for infinite nonperiodic systems is presented. It is suitable to treat systems of known "asymptotic" properties which enter as boundary conditions, while the effects of the lower symmetry are restricted to regions of finite volume. For example, it can be applied to surfaces or localized impurities. We illustrate the method with a study of the surface of semi-infinite jellium. We report the dielectric function, the effective potential, and the electronic self-energy discussing the effects produced by the screening and by the charge density profile near the surface.

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Section: Discussionmentioning

confidence: 99%

“…In this respect we calculate the dielectric function, the effective potential, the self-energy, and the spectral weight function. 12 Finally Sec. V is devoted to the conclusions.…”

Section: Introductionmentioning

confidence: 99%

Many-body method for infinite nonperiodic systems

2004

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“…Within an ab initio framework one should resort to many-body techniques as done by Eguiluz [54] for the slab geometry and by Fratesi [55] for semi-infinite jellium in the embedding framework. However, in order to keep a lower computational cost, it is convenient to take advantage of the phenomenological approach introduced by Nekovee and Inglesfield [56,57], which exploits the lack of periodicity of embedding in the z direction.…”

Section: Spectroscopic Properties On Cu(111)mentioning

confidence: 99%

Theoretical approaches in adsorption: alkali adatom investigations

Brivio¹,

Butti²,

Caravati³

et al. 2007

J. Phys.: Condens. Matter

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Abstract.We discuss how different properties at surfaces could ask for different theoretical treatments within the first principle density functional theory. Energies and structures are accurately determined by adopting the supercell geometry. Surface states are more conveniently described by the Green function embedding approach, which is able to take into account a truly semi-infinite solid and hence real continuous spectra. In this way a detailed analysis of discrete and resonant states is provided. We mainly describe the embedding method and provide examples to compare the two approaches. We focus next on the structural and electronic properties of alkali adatoms. The adsorption structure of Na/Cu(001) at low coverages is calculated within the supercell geometry motivated by the results of the Cambridge group on surface diffusion by 3 He spin echo scattering. The dispersion, energy, effective mass, and width of surface (quantum well and image) states of alkali atoms on Cu(111) are worked out by the embedding approach and compared with experiments.

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“…Different strategies have been proposed to restore the correct imagelike behavior outside the surface. [24][25][26] In this work, such DFT limitation has been overcome by applying a matching procedure 23,27,28 to enforce the correct imagelike potential tail within our DFT-based self-consistent approach. The inclusion of the image potential, together with the self-consistent treatment of the finite voltage drop across the system, enables the quantitative analysis of FERs.…”

Section: Introductionmentioning

confidence: 99%

Plane-wave based electron tunneling through field emission resonance states

et al. 2013

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Field emission resonances (FERs) on Cu(100) surface are investigated by means of tunneling regime simulations performed with a plane-wave based transport calculation method. FERs are located near the surface and decay into the vacuum, and their accurate simulation requires a faithful description of vacuum states. This type of simulations is thus not possible using the popular transport methods based on atom-centered localized basis sets and the use of plane waves becomes important. We introduce a procedure to treat self-consistently (SC) the finite bias nonequilibrium problem in tunneling regime. Image potential effects are included in a semiempirical way within the SC calculation. Tunneling through FERs is studied following a practical strategy to approximate the inelastic transmission for states lying in the band gap of the surface. As our approach permits the use of any tip geometry, tip effects on the energy and wave functions of FERs are explored. The method reported here provides an ideal tool for the simulation of FERs aimed at the understanding of experimental STS (scanning tunneling spectroscopy) observations.

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Image resonance in the many-body density of states at a metal surface

Cited by 25 publications

References 27 publications

Many-body method for infinite nonperiodic systems

Many-body method for infinite nonperiodic systems

Theoretical approaches in adsorption: alkali adatom investigations

Plane-wave based electron tunneling through field emission resonance states

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