Long-range contributions to the total energy of an impurity in an extended substrate

Menchini, Christopher P.; Trioni, M. I.; Brivio, Gian Paolo

doi:10.1103/physrevb.67.035408

Cited by 4 publications

(3 citation statements)

References 30 publications

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“…(8), G 0 is known only for r and rЈ both in V. When the value of G 0 for one or both arguments outside V is required, it can be obtained with the "matching Green function" method. 17 …”

Section: A the Embedding Methodsmentioning

confidence: 99%

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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“…(8), G 0 is known only for r and rЈ both in V. When the value of G 0 for one or both arguments outside V is required, it can be obtained with the "matching Green function" method. 17 …”

Section: A the Embedding Methodsmentioning

confidence: 99%

Many-body method for infinite nonperiodic systems

2004

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“…On the other hand in embedding calculations of total energy, one has to take into account the interaction between the embedded region and the rest of the (infinite or semi-infinite) system, which implies difficult numerical integrations, because one has to include the effects of the perturbation induced by the defect in R 3 . In practice such calculations have only been accomplished for an atomic impurity in jellium [42]. In figure 3 we report the energy variation with respect to the asymptotic value E 0 of a substitutional Al defect in Mg jellium as a function of the radius of the embedded region, a sphere of radius R emb .…”

Section: Theoretical Approaches For Adsorptionmentioning

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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“…This paper deals with the composite system of an atom immersed into EG. Investigation of atoms embedded in the EG in both their paramagnetic 6,7,8,9,10,11 and spinpolarized 12,13,14,15,16 states has a long history. However, to the best of our knowledge, some important features of the electronic structure of the spontaneously spinpolarized states of this system have not been addressed so far.…”

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confidence: 99%

Spin polarization of light atoms in jellium: Detailed electronic structures

2005

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We revisit the problem of the spontaneous magnetization of an sp impurity atom in a simple metal host. The main features of interest are: (i) Formation of the spherical spin density/charge density wave around the impurity; (ii) Considerable decrease in the size of the pseudoatom in the spinpolarized state as compared with the paramagnetic one, and (iii) Relevance of the electron affinity of the isolated atom to this spin polarization, which is clarified by tracing the transformation of the pseudoatom into an isolated negative ion in the low-density limit of the enveloping electron gas.PACS numbers: 75.30.Fv, 71.45.Lr, 71.55.Ak Interests in spintronics are on the rise from both scientific and technological points of view.1,2 Since devices in spintronics involve active control and manipulation of spin degrees of freedom in solid-state systems, it is absolutely necessary to have a deeper understanding of fundamental interactions between electron spins and its solidstate environments. In view of this situation, we are interested in a composite system of an atom immersed into the otherwise homogeneous electron gas (EG).In an isolated atom, the ground state obeys the Hund's multiplicity rule that requires the highest spin configuration compatible with the Pauli's exclusion principle. Physically this rule is interpreted as the consequence of an effectively larger nuclear charge in a higher spin configuration due essentially to the exchange effect.3 Similarly in a uniform EG, the same effect favors spin polarization, bringing about the spontaneous spin-symmetry breaking or the spin-density-wave state which was proven to be the ground state at arbitrary electron densities within the Hartree-Fock (exchange only) approximation.4,5 The correlation effect, however, acts in the opposite direction 5 and this effect is so strong in an EG as to lead eventually to the paramagnetic ground state for the majority of metals.This paper deals with the composite system of an atom immersed into EG. Investigation of atoms embedded in the EG in both their paramagnetic 6,7,8,9,10,11 and spinpolarized 12,13,14,15,16 states has a long history. However, to the best of our knowledge, some important features of the electronic structure of the spontaneously spinpolarized states of this system have not been addressed so far. More specifically, they include: (i) Formation of the spherical combined spin density/charge density wave, which slowly decays with the distance from the impurity; (ii) Significant shrinkage of spin-polarized pseudoatoms as compared with their spin-neutral counterparts, and (iii) Demonstration of the way how the spin-polarized states of the impurities turn into those of the negative ions of the corresponding isolated atoms as the density of the enveloping EG tends to zero. The purpose of this work is to elucidate the above points.We are concerned with an impurity of the atomic number Z (a pseudoatom) embedded into the otherwise homogeneous EG at zero temperature characterized by its electron-density parameter r s = (3/4πn...

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Long-range contributions to the total energy of an impurity in an extended substrate

Cited by 4 publications

References 30 publications

Many-body method for infinite nonperiodic systems

Many-body method for infinite nonperiodic systems

Theoretical approaches in adsorption: alkali adatom investigations

Spin polarization of light atoms in jellium: Detailed electronic structures

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