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Ab initio theory of the Si(111)-(7×7) surface reconstruction: A challenge for massively parallel computation
Abstract
An ab initio investigation of the Si(111)-(7\ifmmode\times\else\texttimes\fi{}7) surface reconstruction is undertaken using the state of the art in massively parallel computation. Calculations of the total energy of an \ensuremath{\sim}700 effective-atom supercell are performed to determine (1) the fully relaxed atomic geometry, (2) the scanning-tunneling-microscope images as a function of bias voltage, and (3) the energy difference between the (7\ifmmode\times\else\texttimes\fi{}7) and the (2\ifmmode\times\else\texttimes\fi{}1) reconstructions. The (7\ifmmode\times\else\texttimes\fi{}7) reconstruction is found to be energetically favorable to the (2\ifmmode\times\else\texttimes\fi{}1) surface by 60 meV per (1\ifmmode\times\else\texttimes\fi{}1) unit cell.
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Cites
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
Cited by
The Geometry of Algorithms with Orthogonality Constraints
Edelman, A., Arias, T. A., & Smith, S. T. (1998) · SIAM Journal on Matrix Analysis and Applications · doi:10.1137/s0895479895290954 · Cited by 2,685
Surface energies of elemental crystals
Tran, R., Xu, Z., Radhakrishnan, B., Winston, D., Sun, W., Persson, K. A., & Ong, S. P. (2016) · Scientific Data · doi:10.1038/sdata.2016.80 · Cited by 1,047
Cantwell, P. R., Tang, M., Dillon, S. J., Luo, J., Rohrer, G. S., & Harmer, M. P. (2014) · Acta Materialia · doi:10.1016/j.actamat.2013.07.037 · Cited by 916
Machine learning unifies the modeling of materials and molecules
Bartók, A. P., De, S., Poelking, C., Bernstein, N., Kermode, J. R., Csányi, G., & Ceriotti, M. (2017) · Science Advances · doi:10.1126/sciadv.1701816 · Cited by 764
Steps on surfaces: experiment and theory
Jeong, H.-C., & Williams, E. D. (1999) · Surface Science Reports · doi:10.1016/s0167-5729(98)00010-7 · Cited by 722
Metadata
- Authors
- Brommer, K. D., Needels, M., Larson, B., & Joannopoulos, J. D.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1992-03-02
- Volume
- 68
- Issue
- 9
- Pages
- 1355-1358
- ISSN
- 0031-9007 (ISSN-L)
- OpenAlex
- W2025938739
- Cited by
- 374
- References
- 1
- FWCI
- 27.15
- Type
- journal article
- Language
- en
- Open access
- closed
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- Brommer, K. D., Needels, M., Larson, B., & Joannopoulos, J. D. (1992). Ab initio theory of the Si(111)-(7×7) surface reconstruction: A challenge for massively parallel computation. Physical Review Letters. https://doi.org/10.1103/physrevlett.68.1355
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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