First-principles study of Ag adatoms on the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi mathvariant="normal">Si</mml:mi><mml:mn /><mml:mo>(</mml:mo><mml:mn>111</mml:mn><mml:mo>)</mml:mo><mml:mn /><mml:mo>−</mml:mo><mml:mrow><mml:msqrt><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msqrt></mml:mrow><mml:mrow><mml:mrow><mml:mrow /></mml:mrow></mml:mrow><mml:mo>×</mml:mo><mml:mrow><mml:msqrt><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msqrt></mml:mrow><mml:mrow><mml:mrow><m

Aizawa, Hideaki; Tsukada, Masaru

doi:10.1103/physrevb.59.10923

Cited by 71 publications

(39 citation statements)

References 21 publications

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“…A similar picture for the Ag/Si͑111͒ ͱ21ϫͱ21 surface is also supported by both STM ͑Ref. 10͒ and theoretical calculations, 9 i.e., the extra Ag atoms prefer to sit on the Ag trimer sites instead of Si trimer sites. Conductance measurement on the Ag/Si͑111͒ surfaces 6 showed that the ͱ21ϫͱ21 phase has a much higher electrical conductance compared to both the ͱ3ϫͱ3 and 6ϫ6 phases.…”

supporting

confidence: 59%

“…By using first-principles calculations, a recent theoretical study 9 suggested that the upper band of the ͱ21ϫͱ21 phase is an adatom-induced band, while the lower band is derived from the underlying ͱ3ϫͱ3 surface. Applying the same conclusions to the Ag/Ge͑111͒ case, the surface state S 2 of the Ag/Ge͑111͒ ͱ3ϫͱ3 surface should be identical with '' S 1 '' of the Ag/Si͑111͒ ͱ3ϫͱ3 surface.…”

mentioning

confidence: 99%

“…It has been reported that the ͱ3ϫͱ3 phase of Ag/Si͑111͒ shows one metallic band, 7,8 while the ͱ21ϫͱ21 phase shows two metallic bands. 6,8 A recent theoretical calculation 9 suggested that the upper band is an adatom-induced band ͑extra Ag adatoms on the ͱ3 ϫͱ3 surface͒, while the lower band is derived from the underlying ͱ3ϫͱ3 surface. An interesting observation is that other noble metal ͑Au, Cu͒ and alkali-metal ͑Li, Na, K, Cs͒ adatoms can also form the ͱ21ϫͱ21 phase.…”

mentioning

confidence: 99%

“…[7][8][9][10] On the Ag/Si͑111͒ ͱ3ϫͱ3 surface, there are three surface states S 1 , S 2 (S 2 Ј), and S 3 (S 3 Ј), 7 where S 1 is a metallic band. Just by comparing, it can be concluded that the surface states S 3 and S 4 of Ag/Ge͑111͒ are identical with the surface states ''S 2 '' (S 2 Ј) and ''S 3 '' (S 3 Ј) of Ag/Si͑111͒, as evidenced by the similarity of their appearance and their symmetry properties observed in the valence-band spectra.…”

mentioning

confidence: 99%

See 3 more Smart Citations

Metal to semiconductor transition on Ag/Ge(111): Surface electronic structure of the3×3,
Zhang
¹
,
Balasubramanian
²
,
Uhrberg
³

2001
Phys. Rev. B

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supporting

confidence: 59%

mentioning

confidence: 99%

mentioning

confidence: 99%

mentioning

confidence: 99%

See 2 more Smart Citations

Metal to semiconductor transition on Ag/Ge(111): Surface electronic structure of the3×3,
Zhang
¹
,
Balasubramanian
²
,
Uhrberg
³

2001
Phys. Rev. B

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“…3(b) with respect to the [112] axis. For atomic orbitals, we have used only the Ag 5p x , 5p y , and 5p z orbitals since the S 1 band is mainly composed of Ag 5p components according to the first-principles calculation [25]. The coefficients of the orbitals in the simulations are determined through tight-binding calculations with transfer integrals given in the textbook [17] that provides V ppπ = −0.53 eV and V ppσ = 2.11 eV.…”

Section: (B)(θ = 66mentioning

confidence: 99%

Photoemission Structure Factor Effect for Fermi Rings of the Si(111)√3×√3-Ag Surface

Hirahara

Matsuda

Hasegawa

2004

e-J. Surf. Sci. Nanotechnol.

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The energy contour at Fermi level (Fermi surface) of the Si(111) √ 3 × √ 3-Ag superstructure was measured in several surface Brillouin zones (SBZs) by high resolution angle-resolved photoemission spectroscopy (ARPES). Fermi rings centered at Γ points were observed only in the second SBZs, but missing in the first SBZ. This phenomenon was successfully reproduced by a calculation of the optical transition matrix based on a simple tightbinding approximation for the surface topmost-layer Ag atoms; the intensity in the first SBZ is diminished by destructive interferences in the matrix elements (i.e., photoemission structure factor). Thus with the known atomic orbital components of the surface structure, we can predict the photoemission intensity distribution and correctly understand the band structure. [DOI: 10.1380[DOI: 10. /ejssnt.2004 Keywords: Angle-resolved photoemission spectroscopy; Fermi surface; Photoemission structure factor; Surface state; Band dispersion; Ag; Si Angle-resolved photoemission spectroscopy (ARPES) has been a powerful tool to determine electronic structures (band dispersion and Fermi surface) of a solid material, especially crystal surfaces. However, the technique often enables to detect the bands only in the limited (surface) Brillouin zones though the band structures should repeat in every Brillouin zone. In other cases the observed intensity distributions of band structures sometimes look asymmetric depending on the polarization of exciting light. These phenomena are in many cases due to k-dependent transition probability of electrons from the initial to the final states in the photoemission process. This complication sometimes raises discrepancies among researchers in the band structure determination. A solution for this issue is to record the photoemission intensity distribution across the full hemisphere for both polar and azimuthal emission angles covering several Brillouin zones [1][2][3]. This is owing to recent developments of bright excitation sources and high-resolution electron analyzers with parallel detectors.It is well known that ARPES measurements of the Si(111) √ 3 × √ 3-Ag surface, one of the most widely studied prototype of metal-on-semiconductor systems, show such a property. Previous ARPES studies revealed a parabolic surface-state band (S 1 band) crossing Fermi level, having a circular Fermi surface (Fermi ring) around Γ points. However, the rings were observed only in the second √ 3 × √ 3-surface Brillouin zones (SBZs), but not in the first SBZ [4][5][6][7][8][9][10][11][12]. It has been proposed that the phenomenon is originated from a coupling of the S 1 surface state with the bulk states of Si substrate crystal, because there is an overlap in energy-momentum space between the S 1 state and bulk states only in the first SBZ [9]. Here, we show another explanation for it in terms of the k-dependent transition probability, i.e., an interference effect in the matrix elements of optical transition, socalled photoemission structure factor (PSF) or Brillouinzone-selection e...

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Optical properties of the Si(111):H surface with adsorbed Ag clusters

Ramirez

Kilin

Micha

2009

Int J of Quantum Chemistry

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Systems composed of small Ag clusters adsorbed on the Si(111):H surface have been computationally studied by methods of density functional theory (DFT) and time-dependent DFT, to obtain information on properties of photoexcitations and electronic structure. The systems have been modeled as slabs with varying numbers of layers, and an increasing number of Ag atoms in the adsorbed clusters. Ab initio electronic structure, atomic conformations, excitation energies, electron binding energies, and electronic oscillator strengths are obtained using two different implementations of DFT, as provided by the Vienna Ab-initio Simulation Package and Gaussian03 computational packages. Time-independent results from extended and finite models establish a general trend regarding the energy band gaps increase with slab thickness and decrease with cluster sizes. Resulting trends in oscillator strength versus photon energies, from time-dependent calculations, establish a consistent picture with an increase of light absorption at the lower photon energies as the size of clusters and number of slab layers is increased.

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First-principles study of Ag adatoms on theSi(111)−3×3

Cited by 71 publications

References 21 publications

Metal to semiconductor transition on Ag/Ge(111): Surface electronic structure of the3×3,
Zhang
¹
,
Balasubramanian
²
,
Uhrberg
³

2001
Phys. Rev. B

Metal to semiconductor transition on Ag/Ge(111): Surface electronic structure of the3×3,
Zhang
¹
,
Balasubramanian
²
,
Uhrberg
³

2001
Phys. Rev. B

Photoemission Structure Factor Effect for Fermi Rings of the Si(111)√3×√3-Ag Surface

Optical properties of the Si(111):H surface with adsorbed Ag clusters

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First-principles study of Ag adatoms on theSi(111)−3×3

Cited by 71 publications

References 21 publications

Metal to semiconductor transition on Ag/Ge(111): Surface electronic structure of the3×3,Zhang1, Balasubramanian2, Uhrberg3 2001Phys. Rev. B

Metal to semiconductor transition on Ag/Ge(111): Surface electronic structure of the3×3,Zhang1, Balasubramanian2, Uhrberg3 2001Phys. Rev. B

Photoemission Structure Factor Effect for Fermi Rings of the Si(111)√3×√3-Ag Surface

Optical properties of the Si(111):H surface with adsorbed Ag clusters

Contact Info

Product

Resources

About

Metal to semiconductor transition on Ag/Ge(111): Surface electronic structure of the3×3,
Zhang
¹
,
Balasubramanian
²
,
Uhrberg
³

2001
Phys. Rev. B

Metal to semiconductor transition on Ag/Ge(111): Surface electronic structure of the3×3,
Zhang
¹
,
Balasubramanian
²
,
Uhrberg
³

2001
Phys. Rev. B