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van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations
Open accessAbstract
Although the precise microscopic knowledge of van der Waals interactions is crucial for understanding bonding in weakly bonded layered compounds, very little quantitative information on the strength of interlayer interaction in these materials is available, either from experiments or simulations. Here, using many-body perturbation and advanced density-functional theory techniques, we calculate the interlayer binding and exfoliation energies for a large number of layered compounds and show that, independent of the electronic structure of the material, the energies for most systems are around 20 meV/Å2. This universality explains the successful exfoliation of a wide class of layered materials to produce two-dimensional systems, and furthers our understanding the properties of layered compounds in general.
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Cites
From ultrasoft pseudopotentials to the projector augmented-wave method
Kresse, G., & Joubert, D. (1999) · Physical Review B · doi:10.1103/physrevb.59.1758 · Cited by 85,307
Two-dimensional atomic crystals
Novoselov, K. S., Jiang, D., Schedin, F., Booth, T. J., Khotkevich, V. V., Morozov, S. V., & Geim, A. K. (2005) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.0502848102 · Cited by 11,788
Cited by
Mounet, N., Gibertini, M., Schwaller, P., Campi, D., Merkys, A., Marrazzo, A., Sohier, T., Castelli, I. E., Cepellotti, A., Pizzi, G., et al. (2018) · Nature Nanotechnology · doi:10.1038/s41565-017-0035-5 · Cited by 1,863
Dispersion-Corrected Mean-Field Electronic Structure Methods
Grimme, S., Hansen, A., Brandenburg, J. G., & Bannwarth, C. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00533 · Cited by 1,621
From DFT to machine learning: recent approaches to materials science–a review
Schleder, G. R., Padilha, A. C. M., Acosta, C. M., Costa, M., & Fazzio, A. (2019) · Journal of Physics: Materials · doi:10.1088/2515-7639/ab084b · Cited by 852
Ab Initio Prediction of Piezoelectricity in Two-Dimensional Materials
Blonsky, M. N., Zhuang, H. L., Singh, A. K., & Hennig, R. G. (2015) · ACS Nano · doi:10.1021/acsnano.5b03394 · Cited by 593
Strong anisotropy and magnetostriction in the two-dimensional Stoner ferromagnetFe3GeTe2
Zhuang, H. L., Kent, P. R. C., & Hennig, R. G. (2016) · Physical Review B · doi:10.1103/physrevb.93.134407 · Cited by 432
Metadata
- Authors
- Björkman, T., Gulans, A., Krasheninnikov, A. V., & Nieminen, R. M.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2012-06-07
- Volume
- 108
- Issue
- 23
- Pages
- 235502-235502
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W1563609065
- Cited by
- 1,155
- References
- 2
- FWCI
- 18.68
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Björkman, T., Gulans, A., Krasheninnikov, A. V., & Nieminen, R. M. (2012). van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations. Physical Review Letters. https://doi.org/10.1103/physrevlett.108.235502
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