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Improved description of soft layered materials with van der Waals density functional theory
Abstract
The accurate description of van der Waals forces within density functional theory is currently one of the most active areas of research in computational physics and chemistry. Here we report results on the structural and energetic properties of graphite and hexagonal boron nitride, two layered materials where interlayer binding is dominated by van der Waals forces. Results from several density functionals are reported, including the optimized Becke88 van der Waals (optB88-vdW) and the optimized PBE van der Waals (optPBE-vdW) (Klimeš et al 2010 J. Phys.: Condens. Matter 22 022201) functionals. Where comparison to experiment and higher-level theory is possible, the results obtained from the two new van der Waals density functionals are in good agreement. An analysis of the physical nature of the interlayer binding in both graphite and hexagonal boron nitride is also reported.
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Cited by
Layer-dependent Band Alignment and Work Function of Few-Layer Phosphorene
Cai, Y., Zhang, G., & Zhang, Y.-W. (2014) · Scientific Reports · doi:10.1038/srep06677 · Cited by 894
van der Waals forces in density functional theory: a review of the vdW-DF method
Berland, K., Cooper, V. R., Lee, K., Schröder, E., Thonhauser, T., Hyldgaard, P., & Lundqvist, B. I. (2015) · Reports on Progress in Physics · doi:10.1088/0034-4885/78/6/066501 · Cited by 847
Hermann, J., DiStasio, R. A., & Tkatchenko, A. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.6b00446 · Cited by 657
Cai, Y., Zhang, G., & Zhang, Y.-W. (2015) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.5b02634 · Cited by 354
A concise review of the Raman spectra of carbon allotropes
Thapliyal, V., Alabdulkarim, M. E., Whelan, D. R., Mainali, B., & Maxwell, J. L. (2022) · Diamond and Related Materials · doi:10.1016/j.diamond.2022.109180 · Cited by 298
Metadata
- Authors
- Graziano, G., Klimeš, J., Fernandez-Alonso, F., & Michaelides, A.
- Venue
- Journal of Physics: Condensed Matter
- Publisher
- IOP Publishing
- Published
- 2012-10-03
- Volume
- 24
- Issue
- 42
- Pages
- 424216
- ISSN
- 0953-8984 (ISSN-L)
- 1361-648X
- OpenAlex
- W2130151591
- Cited by
- 227
- References
- 0
- FWCI
- 11.13
- Type
- journal article
- Language
- en
- Open access
- closed
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- Graziano, G., Klimeš, J., Fernandez-Alonso, F., & Michaelides, A. (2012). Improved description of soft layered materials with van der Waals density functional theory. Journal of Physics: Condensed Matter. https://doi.org/10.1088/0953-8984/24/42/424216
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