A method of embedding

Inglesfield, J E

doi:10.1088/0022-3719/14/26/015

Cited by 269 publications

(236 citation statements)

References 17 publications

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“…Most currently, one forces the problem to a finite size and 3D periodicity by making the calculation in the supercell framework. However, the repeated supercells, which describe an array of finite systems, may not be most appropriate to take into account some important features of surfaces: states in resonance with a continuum of substrates ones [1], phenomena such as adatom induced resistivity, which requires the treatment of electron-hole pair excitations of arbitrarily small energy [2], the effects of external fields and electron transport [3], are just a few examples. All of them need treating a really semi-infinite system.…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Introductionmentioning

confidence: 99%

“…In this work we will concentrate on a different Green function method, the embedding one [1]. It accounts for the semi-infinite substrate by a non-local potential, called the embedding potential, defined at the boundary of a fairly limited region in which the DFT calculation is carried out.…”

Section: Introductionmentioning

confidence: 99%

Theoretical approaches in adsorption: alkali adatom investigations

Brivio¹,

Butti²,

Caravati³

et al. 2007

J. Phys.: Condens. Matter

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show abstract

“…The inclusion of an embedding potential in the Hamiltonian furnishes the correct boundary conditions for matching with the unperturbed solution outside the embedded region. 49,52 The preliminary step for the forthcoming treatment of an isolated adatom adsorbed on a surface is the calculation for the clean surface. We model the Cu(111) surface using a pseudopotential dependent only on z, the coordinate normal to the surface.…”

Section: Methodsmentioning

confidence: 99%

Self-consistent approach for spectral properties of single alkali adatoms on Cu(111)

2012

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We investigate the nature of the adatom-surface interaction in the adsorption of alkali atoms on Cu(111). Our calculation, exploiting the embedding approach in a density functional theory framework, describes an isolated atom on a metallic surface, which is modeled via a one-dimensional modulated potential. The absence of empirical term in the Hamiltonian guaranties a completely ab initio determination of the electronic properties of the system. The role of the projected energy gap in determining lifetime and binding energy of the adatom resonances is evidenced. On the basis of the electronic properties of the adsorbed alkali atoms the covalent/ionic nature of the bonding with the surface is analyzed.

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“…The embedding method [23][24][25][26][27][28] has been developed for the study of extended systems, where a localized perturbation has lowered the symmetry and has caused a significant enhancement of the complexity. There are many examples of this situation: impurities within a bulk crystal, interfaces, in general, and surfaces, in particular, adsorbates at surfaces and so on.…”

Section: A Outlinementioning

confidence: 99%

“…Further detail and discussion are to be found in Refs. 23,24. The total space is partitioned into regions I and II ͑Fig.…”

Section: A Outlinementioning

confidence: 99%

Embedding approach to the isolated adsorbate

et al. 1996

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An embedding method is proposed, based upon Green-function matching, for calculating the electronic properties of an isolated adsorbate. The self-consistent single-particle Schrödinger equation is solved in a localized region containing the adsorbate and that part of the substrate mainly perturbed by it. The extended substrate is taken into account exactly by an effective embedding potential. The advantages of the method for the adsorption problem are discussed and tested by a calculation of the electronic properties of isolated Si and N adatoms on Al, modeled as jellium. In the former case excellent agreement is found with the results previously computed by other methods, in the latter, not previously investigated by a first-principles approach, the ioniclike character of the bond is seen in the calculated charge densities and densities of states. Finally the problem of the lack of screening due to the presence of an adatom on a simple metal surface is estimated by the generalized phase-shift theory. This effect turns out to be an important contribution to the atom-surface interaction energies, and it is corrected to first order by the use of the grand-canonical energy functional.

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A method of embedding

Cited by 269 publications

References 17 publications

Theoretical approaches in adsorption: alkali adatom investigations

Theoretical approaches in adsorption: alkali adatom investigations

Self-consistent approach for spectral properties of single alkali adatoms on Cu(111)

Embedding approach to the isolated adsorbate

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