The DOI matches its Crossref record; 57 of the 57 references it cites were found in a registry or an index.
Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections
Abstract
The implementation of technique for full structural optimizations of complex periodic systems in the DFT-PAW package VASP, including the volume and shape of the unit cell and the internal coordinates of the atoms, together with a correction that allows an appropriate modeling of London dispersion forces, as given by the DFT-D2 approach of Grimme [Grimme, S. J. Comp. Chem. 2006, 27, 1787], is reported. Dispersion corrections are calculated not only for the forces acting on the atoms, but also for the stresses on the unit cell. This permits a simultaneous optimization of all degrees of freedom. Benchmark results on a series of prototype systems are presented and compared to results obtained by other methods and experimental data. It is demonstrated that the computationally inexpensive DFT-D2 scheme yields reasonable predictions for the structure, bulk moduli, and cohesive energies of weakly bonded materials.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G., & Furthmüller, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.11169 · Cited by 123,652
Projector augmented-wave method
Blöchl, P. E. (1994) · Physical Review B · doi:10.1103/physrevb.50.17953 · Cited by 92,732
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
Kresse, G., & Furthmüller, J. (1996) · Computational Materials Science · doi:10.1016/0927-0256(96)00008-0 · Cited by 75,638
Grimme, S., Antony, J., Ehrlich, S., & Krieg, H. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3382344 · Cited by 59,686
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
Grimme, S. (2006) · Journal of Computational Chemistry · doi:10.1002/jcc.20495 · Cited by 31,038
Stephens, P. J., Devlin, F. J., Chabalowski, C. F., & Frisch, M. J. (1994) · The Journal of Physical Chemistry · doi:10.1021/j100096a001 · Cited by 23,248
Kresse, G., & Hafner, J. (1994) · Physical Review B · doi:10.1103/physrevb.49.14251 · Cited by 23,019
Self-citationA new mixing of Hartree–Fock and local density-functional theories
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464304 · Cited by 16,515
Cited by
Effect of the damping function in dispersion corrected density functional theory
Grimme, S., Ehrlich, S., & Goerigk, L. (2011) · Journal of Computational Chemistry · doi:10.1002/jcc.21759 · Cited by 28,221
Stable, Single-Layer MX2 Transition-Metal Oxides and Dichalcogenides in a Honeycomb-Like Structure
Ataca, C., Şahin, H., & Ciraci, S. (2012) · The Journal of Physical Chemistry C · doi:10.1021/jp212558p · Cited by 1,427
Björkman, T., Gulans, A., Krasheninnikov, A. V., & Nieminen, R. M. (2012) · Physical Review Letters · doi:10.1103/physrevlett.108.235502 · Cited by 1,155
Tunable band gaps in bilayer transition-metal dichalcogenides
Ramasubramaniam, A., Naveh, D., & Towe, E. (2011) · Physical Review B · doi:10.1103/physrevb.84.205325 · Cited by 658
Bučko, T., Lebègue, S., Hafner, J., & Ángyán, J. G. (2013) · Physical Review B · doi:10.1103/physrevb.87.064110 · Cited by 388
Self-citationCrXTe3(X = Si, Ge) nanosheets: two dimensional intrinsic ferromagnetic semiconductors
Li, X., & Yang, J. (2014) · Journal of Materials Chemistry C · doi:10.1039/c4tc01193g · Cited by 381
Effect of van der Waals interactions on the structural and elastic properties of black phosphorus
Appalakondaiah, S., Vaitheeswaran, G., Lebègue, S., Christensen, N. E., & Svane, A. (2012) · Physical Review B · doi:10.1103/physrevb.86.035105 · Cited by 367
Self-citationGrimme, S., & Steinmetz, M. (2013) · Physical Chemistry Chemical Physics · doi:10.1039/c3cp52293h · Cited by 326
Caffrey, N. M. (2018) · Nanoscale · doi:10.1039/c8nr03221a · Cited by 282
Mugarza, A., Robles, R., Krull, C., Korytár, R., Lorente, N., & Gambardella, P. (2012) · Physical Review B · doi:10.1103/physrevb.85.155437 · Cited by 279
Najafi, L., Taheri, B., Martín-García, B., Bellani, S., Di Girolamo, D., Agresti, A., Oropesa-Nuñez, R., Pescetelli, S., Vesce, L., Calabrò, E., et al. (2018) · ACS Nano · doi:10.1021/acsnano.8b05514 · Cited by 264
Graphene and MoS2 interacting with water: A comparison by ab initio calculations
Levita, G., Restuccia, P., & Righi, M. C. (2016) · Carbon · doi:10.1016/j.carbon.2016.06.072 · Cited by 147
Electronic and Structural Properties of Thin Iron Oxide Films on CeO2
Piliai, L., Castro-Latorre, P., Pchálek, F., Oveysipoor, S., Kosto, Y., Khalakhan, I., Skála, T., Neyman, K. M., Alemany, P., Vorochta, M., et al. (2024) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.4c05542 · Cited by 8
Metadata
- Authors
- Bučko, T., Hafner, J., Lebègue, S., & Ángyán, J. G.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2010-10-05
- Volume
- 114
- Issue
- 43
- Pages
- 11814-11824
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2018471238
- Cited by
- 1,121
- References
- 57
- FWCI
- 28.44
- Type
- journal article
- Language
- en
- Open access
- closed
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
