Valence band structure of the Si(331)-(12 × 1) surface reconstruction

Battaglia, Corsin; Schwier, Eike F.; Monney, Claude; Didiot, Clément; Mariotti, Nicolas; Gaál-Nagy, Katalin; Onida, Giovanni; Garnier, M. G.; Aebi, Philipp

doi:10.1088/0953-8984/23/13/135003

Cited by 3 publications

(6 citation statements)

References 35 publications

(62 reference statements)

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“…These also show two broad peaks edging the band gap, whose width was estimated between 0.5 eV and 0.6 eV. 27 Concerning the broadening of the DOS peaks, we note that the error of the DOS should be close to that of the calculated gap within hybrid DFT as reported in Section II, which is about 0.03 eV. The thermal smearing due to finite temperature (at room temperature) is about 0.03 eV.…”

Section: Origin Of Stm Contrasts and Electronic Structure Of The Ssupporting

confidence: 60%

“…We should note here that our calculated positive bias STM images are closer to the images reported by Battaglia et al in Refs. 8,27, and 36 than to the images reported by Teys in Ref. 9.…”

Section: Origin Of Stm Contrasts and Electronic Structure Of The Smentioning

confidence: 50%

“…This effect is accounted for by the revised 8PU. The third reason is an excellent agreement between the spectroscopy data 27 and the calculated surface band gap ', where the first four letters describe the state of atoms in FAU, while the last two letters show the state of dimers in the trench. 'x' can be either "n" or "f", where "n" means that the structural element is in its "normal" state, corresponding the lowest energy configuration shown in Fig.…”

Section: (E)mentioning

confidence: 83%

“…The DOS spectrum calculated using the original 8P model shows a non-vanishing DOS amplitude in the region of the Fermi energy (E = 0 eV), at variance with the experimental data. 27 Hence, Figs. 8 and 9 demonstrate that the original 8P model for the Si(331)-(12 × 1) surface cannot account for the observations, unlike the revised 8P model.…”

Section: Discussionmentioning

confidence: 94%

“…25,26 This allows us to circumvent the well-known insufficiencies of local and semi-local exchange-correlation functionals in the description of the band structure and directly compare our data with angle-resolved photoelectron spectroscopy and scanning tunneling spectroscopy measurements. 27 The HSE06 functional mixes the semilocal (E PBE x ) and Hartree-Fock-like exact exchange E HF x interactions at short ranges (SR), treating the long-range (LR) exchange within the simpler generalized gradient approximation (GGA) as proposed by Perdew, Burke, and Ernzerhof (PBE), 28…”

Section: Computational Detailsmentioning

confidence: 99%

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Atomic and electronic structure of the Si(331)-(12 × 1) surface

Жачук

Coutinho

Palotás

2018

The Journal of Chemical Physics

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We report on the investigation of the atomic and electronic structure of clean Si(331)-(12 × 1) surface using a first-principles approach with both plane wave and strictly localized basis sets. Starting from the surface structure proposed by Zhachuk and Teys [Phys. Rev. B 95, 041412(R) (2017)], we develop significant improvements to the atomic model and localized basis set which are critical for the correct description of the observed bias dependence of scanning tunneling microscopy (STM) images. The size mismatch between the Si pentamers from the surface model and those seen by STM is explained within the context of the Tersoff-Hamann model. The energy barriers that separate different Si(331) buckled configurations were estimated, showing that the surface structure is prone to dynamic buckling at room temperature. It is found that empty electronic states on Si(331) are essentially localized on the pentamers with interstitials and under-coordinated Si sp 2 -like atoms between them, while filled electronic states are localized on under-coordinated Si sp 3 -like atoms and dimers on trenches. The calculated electronic density of states exhibits two broad peaks in the fundamental band gap of Si: one near the valence band top, and the other near the conduction band bottom. The resulting surface band gap of 0.58 eV is in an excellent agreement with spectroscopy studies.

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Section: Origin Of Stm Contrasts and Electronic Structure Of The Ssupporting

confidence: 60%

“…We should note here that our calculated positive bias STM images are closer to the images reported by Battaglia et al in Refs. 8,27, and 36 than to the images reported by Teys in Ref. 9.…”

Section: Origin Of Stm Contrasts and Electronic Structure Of The Smentioning

confidence: 50%

Section: (E)mentioning

confidence: 83%

Section: Discussionmentioning

confidence: 94%

Section: Computational Detailsmentioning

confidence: 99%

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Atomic and electronic structure of the Si(331)-(12 × 1) surface

Жачук

Coutinho

Palotás

2018

The Journal of Chemical Physics

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AtomVision: A Machine Vision Library for Atomistic Images

Choudhary

Gurunathan

DeCost

et al. 2023

J. Chem. Inf. Model.

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Computer vision techniques have immense potential for materials design applications. In this work, we introduce an integrated and general-purpose AtomVision library that can be used to generate and curate microscopy image (such as scanning tunneling microscopy and scanning transmission electron microscopy) data sets and apply a variety of machine learning techniques. To demonstrate the applicability of this library, we (1) establish an atomistic image data set of about 10 000 materials with large structural and chemical diversity, (2) develop and compare convolutional and atomistic line graph neural network models to classify the Bravais lattices, (3) demonstrate the application of fully convolutional neural networks using U-Net architecture to pixelwise classify atom versus background, (4) use a generative adversarial network for super resolution, (5) curate an image data set on the basis of natural language processing using an open-access arXiv data set, and (6) integrate the computational framework with experimental microscopy images for Rh, Fe 3 O 4 , and SnS systems. The AtomVision library is available at https://github.com/ usnistgov/atomvision.

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