End States in One-Dimensional Atom Chains

Crain, Jason; Pierce, Daniel T.

doi:10.1126/science.1106911

Cited by 175 publications

(184 citation statements)

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“…[10]. Note, however, that fewer defects are present as compared to other works [7,10], indicating that the defect concentration can possibly be varied by controlling the annealing history of the surface despite propositions that the defects might be intrinsic to the surface as stabilizing charge dopants [7]. The insets show high resolution dual bias images.…”

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confidence: 99%

Competing Periodicities in Fractionally Filled One-Dimensional Bands

2006

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We present a variable temperature scanning tunneling microscopy and spectroscopy study of the Si(553)-Au atomic chain reconstruction. This quasi-one-dimensional system undergoes at least two charge density wave (CDW) transitions, which can be attributed to electronic instabilities in the fractionally filled 1D bands of the high-symmetry phase. Upon cooling, Si(553)-Au first undergoes a single-band Peierls distortion, resulting in period doubling along the chains. This Peierls state is ultimately overcome by a competing 3 CDW, which is accompanied by a 2 periodicity in between the chains. These locked-in periodicities indicate small charge transfer between the nearly 1=2-filled and 1=4-filled bands. The presence and the mobility of atomic-scale dislocations in the 3 CDW state indicates the possibility of manipulating phase solitons carrying a (spin, charge) of 1=2; e=3 or 0; 2e=3 . DOI: 10.1103/PhysRevLett.96.076801 PACS numbers: 73.20.At, 68.37.Ef, 71.10.Pm, 73.20.Mf According to the Mermin-Wagner theorem [1], thermodynamic fluctuations preclude the formation of a longrange ordered broken symmetry state in one dimension, except at T 0 K [2]. For all practical purposes, however, thermodynamic phase transitions may still be possible in finite size 1D systems. Furthermore, fluctuations are inevitably suppressed if the 1D chains are weakly coupled, or if the chains are coupled to a substrate [2,3]. Prototypical 1D metallic systems such as the transition metal trichalcogenides, organic charge transfer salts, blue bronzes, and probably all atomic Au-chain reconstructions on vicinal Si substrates exhibit symmetry breaking phase transitions at finite temperatures [4,5]. For a band filling of 1=n, the phase transition opens up a gap in the single particle excitation spectrum at wave vector k F =na, and the corresponding broken symmetry state adopts the new periodicity of =k F na, where a is the lattice parameter of the high-symmetry phase [4].Fractional band fillings other than half filling provide an interesting subset of 1D systems which often exhibit exotic physical phenomena. Depending on the relative magnitude of bandwidth and electron-electron interaction, charge density wave (CDW) states often compete with spin density waves, Mott insulating states, or a Luttinger liquid state. Atomic-scale STM observations of surface phase transitions provide important insights into the complexity of symmetry breaking phenomena in reduced dimensionality [6]. For instance, the recently reported 4 1-to-8 2 phase transition in quasi-1D indium chains on Si(111) [6] involves a gap opening in a complex triple band Peierls system, resulting in a doubling of the periodicity along the atom chains. Another recently discovered system with three fractionally filled bands is the Si(553)-Au surface. Angle-resolved photoemission spectroscopy (ARPES) [7] revealed three metallic bands, but despite theoretical efforts to understand the electronic structure [7,8], the atomic structure and real space location of the surface state orbitals remain...

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Competing Periodicities in Fractionally Filled One-Dimensional Bands

2006

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“…In the case of vicinal substrates, the average terrace width can be controlled by the miscut angle, which provides a route to tuning interwire distances and interactions. 3 Some examples of quasi-one-dimensional reconstructions that have attracted much attention in recent years are the Si͑111͒-͑5 ϫ 2͒-Au, [3][4][5][6][7] Si͑557͒-Au, [8][9][10][11][12][13][14][15][16] Si͑553͒-Au, [17][18][19][20][21][22][23][24] and Si͑111͒-͑4 ϫ 2͒-In ͑Refs. 25-37͒ surfaces.…”

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confidence: 99%

Systematic investigation of the structure of the Si(553)-Au surface from first principles

Riikonen

Sánchez‐Portal

2008

Phys. Rev. B

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We present here a comprehensive search for the structure of the Si͑553͒-Au reconstruction. More than 200 different trial structures have been studied using first-principles density-functional calculations with the SIESTA code. An iterative procedure, with a step-by-step increase in the accuracy and computational cost of the calculations, was used to allow for the study of this large number of configurations. We have considered reconstructions restricted to the topmost bilayer and studied two types: ͑i͒ "flat" surface-bilayer models, where atoms at the topmost bilayer present different coordinations and registries with the underlying bulk, and ͑ii͒ nine different models based on the substitution of a silicon atom by a gold atom in different positions of a -bonded chain reconstruction of the Si͑553͒ surface. We have developed a compact notation that allows us to label and identify all these structures. This is very useful for the automatic generation of trial geometries and for counting the number of inequivalent structures, i.e., structures that have different bonding topologies. The most stable models are those that exhibit a honeycomb-chain structure at the step edge. One of our models ͑model "f2"͒ reproduces the main features of the room temperature photoemission and scanning-tunneling microscopy data. Thus, we conclude that this model is a good candidate for the high temperature structure of the Si͑553͒-Au surface.

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“…While the surfaces like Si(553)-Au or Si(557)-Au were extensively studied theoretically [12,16,17,21,23,24], there are no first principles investigations of the Si(335)-Au surface.…”

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First principles study of Si(3 3 5)–Au surface

Krawiec

2008

Applied Surface Science

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The structural and electronic properties of gold decorated Si(335) [12,14] and scanning tunneling microscopy (STM) [12,13]. In particular, STM topography data show a single monatomic chain on each terrace, which has been interpreted as the Si atoms with broken bonds at the step edge [12]. As the Au atoms are more electronegative than Si, they pair neighboring Si bond with their 6s, p electrons. As a result, a low-lying bound state, not visible to STM, is created. The STM

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End States in One-Dimensional Atom Chains

Cited by 175 publications

References 20 publications

Competing Periodicities in Fractionally Filled One-Dimensional Bands

Competing Periodicities in Fractionally Filled One-Dimensional Bands

Systematic investigation of the structure of the Si(553)-Au surface from first principles

First principles study of Si(3 3 5)–Au surface

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