Structural Phase Diagrams for the Surface of a Solid: A Total-Energy, Renormalization-Group Approach

Ihm, Jisoon; Lee, D. H.; Joannopoulos, John D.; Xiong, J. J.

doi:10.1103/physrevlett.51.1872

Cited by 187 publications

(45 citation statements)

References 28 publications

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“…1. It is natural to expect that the Si-dimers rearrange themselves in this reconstruction pattern once that, for the Si (100) surfaces, they are described within the p(2×1) or c(4×2) models [10]. However, based on our results, we found that the Si-terminated SiC surfaces is dominated by weak bonded unbuckled Si-dimers, once the dimer length is greater than the experimental value.…”

Section: Si-terminated Surfacescontrasting

confidence: 52%

Structural and electronic properties of the SiC (100) surfaces

Soares

Alves

2006

Braz. J. Phys.

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In this work, we present our preliminary ab initio results for the structural and electronic properties of both Si-and C-terminated SiC (100) surfaces in (2×1) and c(2×2) reconstruction patterns. Based on our results, we found that the Si-terminated surfaces are dominated by weak bonded Si-dimers, which are stabilized only at Si-rich conditions, leading to (3×2) or more complex reconstruction patterns, as verified experimentally. Also, our results show that the C-terminated surfaces is characterized by strong triply-bonded C-dimers, in a c(2×2) reconstruction pattern, which consists of C 2 pairs over Si bridge sites, in agreement with experimental results.

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Section: Si-terminated Surfacescontrasting

confidence: 52%

Structural and electronic properties of the SiC (100) surfaces

Soares

Alves

2006

Braz. J. Phys.

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“…7(b) is complicated but is consistent with the (9 √ 2 × 2 √ 2)R45 • structure. While the intensity of each spot depends on the atomic arrangement in the unit cell, the fact that the (1/2 1/2) spot is always missing is consistent with the existence of a glide line along [100]. On the other hand, the room-temperature structures at higher coverages,…”

Section: Structure Of Heavier P-block Metallic Element Monolayers On mentioning

confidence: 60%

“…While the correspondence of the actual atomic structure to the two-dimensional Ising model is not so straightforward as for the transition between c(4×2) and (2×1) on Si(001) [100][101][102], it is possible to map the (2 √ 2×2 √ 2)R45 • −(2×2) transition onto the Ising model as shown in Fig. 17.…”

Section: Critical Behavior Of the Latticementioning

confidence: 99%

Surface Peierls transition on Cu(001) covered with heavier p-block metals

Aruga

2006

Surface Science Reports

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The Cu(001) surface covered with submonolayer coverages of In and Sn undergoes phase transitions at around 350-400 K. The transition is associated with the surface electronic structure change between low-temperature gapped and high-temperature ungapped ones. The energy gap positions in the k space coincide with the surface Brillouine zone boundaries of the low-temperature phases. These observations imply that the phase transitions are classified into the Peierls-type charge density wave (CDW) phase transition. The CDW ground states are characterized by large overall CDW gaps and long CDW correlation lengths. Structural studies show that the transitions are associated with order-disorder processes. This suggests that these are in strong-coupling regime. However, the associated gapped-ungapped change suggests that the electronic terms play significant role, in contradiction with the strong-coupling scenario. Based on the results of recent works on precise temperature dependence of the CDW gap and critical X-ray scattering, the origin of this dual nature and the detailed mechanism of the phase transition is discussed. It is suggested that the electronic entropy of the CDW ground state is not governed by the overall energy gap but by the gap between the upper band minimum and the Fermi level of the whole system. The dual nature of the surface Peierls transition on Cu(001) originates, on one hand, from the existence at metal surfaces of the two characteristic energy gaps: the overall gap, which determines the CDW stabilization energy, and the upper gap, which governs the electronic entropy. On the other hand, the CDW correlation length is suggested to play another significant role in determining the nature of the Peierls transition. The classification of the Peierls transisions according to the CDW correlation length and the gap size is discussed. It is suggested that the surface Peierls transition on metal-covered Cu(001) covered with heavier p-block metallic elements are qualitatively different from both the weak-coupling CDW transition, with long CDW correlation length and small gaps, and the strong-coupling CDW transitions, with short correlation lengths and large gaps, and should be classified into the third class, which is characterized by long coherence and strong coupling.

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“…15 The surface is taken to be faceted according to the Wulff shape with two types of low energy facets: {100} and {110}. Stable surface reconstructions are known for both facets, [16][17][18][19][20] and the (100)-p(2x2) and (110)-(1x1) reconstructions have been chosen here. For the (110) facet, we also consider the (110)-(1x2) pattern in a few cases for comparison.…”

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confidence: 99%