Giant Alkali-Metal-Induced Lattice Relaxation as the Driving Force of the Insulating Phase of Alkali-Metal/Si(111):B

Chaput, Laurent; Tournier-Colletta, C.; Cárdenas, Luis; Tejeda, Antonio; Kierren, B.; Malterre, D.; Fagot‐Revurat, Y.; Fèvre, P. Le; Bertran, F.; Taleb‐Ibrahimi, A.; Trabada, Daniel G.; Ortega, José

doi:10.1103/physrevlett.107.187603

Cited by 13 publications

(19 citation statements)

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“…Then strong correlation effects are probably not the driving force of the insulating nature of this surface. Ultimately, relying on the trimer model, we have started DFT calculations 38 and it will be possible soon to compare band structure calculations to photoemission measurements.…”

Section: Discussionmentioning

confidence: 99%

“…39 Recent dual-bias STM imaging and high-resolution XPS measurements agree with the proposed atomic structure. 38 We finish by discussing the main consequences on surface electronic structure. On the Si:B substrate, each Si adatom provides an empty sp z dangling orbital then the associated surface states appear in the unoccupied part of the spectrum.…”

Section: Absolute Coverage Determination and Model Structure For mentioning

confidence: 99%

“…This point is confirmed by recent DFT calculations. 38 Therefore the important point is that it is now possible to get an insulating surface electronic structure without invoking strong correlation effects. In this case, since the states are fully occupied, correlation effects cannot trigger an electronic instability like the Mott metal-to-insulator transition.…”

Section: Absolute Coverage Determination and Model Structure For mentioning

confidence: 99%

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Absolute coverage determination in the K/Si(111):B-23×23R30∘surface

et al. 2011

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Section: Discussionmentioning

confidence: 99%

Section: Absolute Coverage Determination and Model Structure For mentioning

confidence: 99%

Section: Absolute Coverage Determination and Model Structure For mentioning

confidence: 99%

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Absolute coverage determination in the K/Si(111):B-23×23R30∘surface

et al. 2011

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“…Commonly considered to be realizations of the one-band Hubbard model and toy systems for investigating many-body physics on the triangular lattice, such surfaces have been explored experimentally [2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18] and theoretically [19][20][21][22][23][24][25][26][27][28][29][30][31].These so-called α-phases show a remarkable variety of interesting physics including commensurate charge density wave (CDW) states [5,6,9] and isostructural metal to insulator transitions (MIT) [14]. However, while specific systems and/or phenomena have been investigated also theoretically, a comprehensive understanding including materials trends is still lacking.…”

mentioning

confidence: 99%

Long-Range Coulomb Interactions in Surface Systems: A First-Principles Description within Self-Consistently CombinedGWand Dynamical Mean-Field Theory

Hansmann

Ayral²,

Vaugier³

et al. 2013

Phys. Rev. Lett.

119

163

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Systems of adatoms on semiconductor surfaces display competing ground states and exotic spectral properties typical of two-dimensional correlated electron materials which are dominated by a complex interplay of spin and charge degrees of freedom. We report a fully ab initio derivation of low energy Hamiltonians for the adatom systems Si(111):X, with X=Sn, Si, C, Pb, that we solve within self-consistent combined GW and dynamical mean field theory ("GW+DMFT"). Calculated photoemission spectra are in agreement with available experimental data. We rationalize experimentally observed tendencies from Mott physics towards charge-ordering along the series as resulting from substantial long-range interactions.PACS numbers: 71.15. Mb, 73.20.At, 71.10.Fd, 71.30.h Understanding the electronic properties of materials with strong electronic Coulomb correlations remains one of the biggest challenges of modern condensed matter physics. The interplay of delocalization and interactions is not only at the origin of exotic ground states, but also determines the excitation spectra of correlated materials. The "standard model" of correlated fermions, the Hubbard model, in principle captures these phenomena. Yet, relating the model to the material on a microscopic footing remains a challenge. Even more importantly, the approximation of purely local Coulomb interactions can become severe in realistic materials, where long-range interactions and charge fluctuation physics cannot be neglected.Systems of adatoms on semiconducting surfaces, such as Si (111):X with X=Sn, C, Si, Pb, have been suggested [1] to be good candidates for observing low-dimensional correlated physics. Commonly considered to be realizations of the one-band Hubbard model and toy systems for investigating many-body physics on the triangular lattice, such surfaces have been explored experimentally [2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18] and theoretically [19][20][21][22][23][24][25][26][27][28][29][30][31].These so-called α-phases show a remarkable variety of interesting physics including commensurate charge density wave (CDW) states [5,6,9] and isostructural metal to insulator transitions (MIT) [14]. However, while specific systems and/or phenomena have been investigated also theoretically, a comprehensive understanding including materials trends is still lacking. A central goal of our work is to present a unified picture that relates, within a single framework, different materials (adatom systems), placing them in a common phase diagram.We derive low-energy effective Hamiltonians ab initio from a combined density functional and constrained random phase approximation (cRPA) scheme [32] in the implementation of [33] (see also the extension to surface systems in [34]). While the first surprise are the relatively large values of the onsite interactions which we find to be of the order of the bandwidth (≈ 1 eV), most importantly we show that non-local interactions are large (nearestneighbor interaction of ≈ 0.5 eV) and, hence, an essential part of t...

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“…7). Calculations show that the optimal structure consists of K trimers that give rise to a considerable atomic relaxation of Si adatoms 79. Two of the Si adatoms are further apart from alkalis than the others.…”

Section: Mott/bipolaronic Insulators On K/si(111):bmentioning

confidence: 99%

Electron correlation and many‐body effects at interfaces on semiconducting substrates

Tejeda

Fagot‐Revurat

Cortés

et al. 2012

Physica Status Solidi (a)

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Low dimensional systems are characterized by at least one spatial dimension of only some atoms. Such size reduction has often important consequences for physical properties. Electronic correlation and electron–phonon coupling can originate Mott insulators or charge density waves (CDWs), both phenomena enhanced by dimensionality reduction. Interfaces offer a natural way of reducing the dimensionality. Among all the surfaces, semiconducting surfaces are particularly well adapted for electronic correlation studies. In them, correlation is enhanced because of the low dimension, the electronic localization in dangling bonds and the large inter‐orbital distances in reconstructions. Despite these factors favoring correlation, eventually stronger than in bulk systems, the field is by far much less developed. We review here the discovery of correlated surfaces, while studying the Schottky barrier of alkalis on Si or GaAs, and coetaneous studies on SiC. We summarize then the studies on K/Si(111):B, whose ${\left( {\sqrt {3} \times \sqrt {3} } \right)}R30^\circ $ was considered a surface Mott insulator with an important electron‐phonon coupling. The recent discovery of a ${\left( {2\sqrt {3} \times 2\sqrt {3} } \right)}R30^\circ $ symmetry has been first interpreted as evidence of a bipolaronic insulator, but new findings have finally proven it to be a band insulator. We will then focus on the model system Sn/Ge(111). The last unclear issue about the (3 × 3) reconstruction at 150 K was related to the Sn 4d core level. High‐resolution photoemission has clarified the core level deconvolution while refining the structural model. This metallic reconstruction is sensitive to electronic correlations which trigger a phase transition to a Mott phase below 30 K.

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Giant Alkali-Metal-Induced Lattice Relaxation as the Driving Force of the Insulating Phase of Alkali-Metal/Si(111):B

Cited by 13 publications

References 30 publications

Absolute coverage determination in the K/Si(111):B-23×23R30∘surface

Absolute coverage determination in the K/Si(111):B-23×23R30∘surface

Long-Range Coulomb Interactions in Surface Systems: A First-Principles Description within Self-Consistently CombinedGWand Dynamical Mean-Field Theory

Electron correlation and many‐body effects at interfaces on semiconducting substrates

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