The DOI matches its Crossref record; 58 of the 58 references it cites were found in a registry or an index.
Ab initio calculation of the structural and electronic properties of carbon and boron nitride using ultrasoft pseudopotentials
Abstract
We present ab initio calculations of the structural, cohesive, and electronic properties of various polymorphic forms of carbon and boron nitride. Our calculations are based on ultrasoft pseudopotentials and a variational approach to the solution of the Kohn-Sham equations. Optimization of the atomic geometries is performed using total energy calculations and by minimizing the energy via a quasi-Newton quench using the Hellmann-Feynman forces. Special attention is devoted to the convergence of the results with respect to the plane-wave basis. The entire set of structural energy differences calculated in our work is in good agreement with the most accurate results obtained using a variety of different techniques---our results represent a consistent set of data based all on the same potential. We show that the use of ultrasoft potentials allows one to achieve accurate results with low cutoff energies (and hence small basis sets).
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Cites
Special points for Brillouin-zone integrations
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Self-Consistent Equations Including Exchange and Correlation Effects
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Hohenberg, P., & Kohn, W. (1964) · Physical Review · doi:10.1103/physrev.136.b864 · Cited by 53,541
Ab initio molecular dynamics for liquid metals
Kresse, G., & Hafner, J. (1993) · Physical Review B · doi:10.1103/physrevb.47.558 · Cited by 45,727
Self-citationSoft self-consistent pseudopotentials in a generalized eigenvalue formalism
Vanderbilt, D. (1990) · Physical Review B · doi:10.1103/physrevb.41.7892 · Cited by 23,185
Kresse, G., & Hafner, J. (1994) · Physical Review B · doi:10.1103/physrevb.49.14251 · Cited by 23,019
Self-citationSelf-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
Efficient pseudopotentials for plane-wave calculations
Troullier, N., & Martins, J. L. (1991) · Physical Review B · doi:10.1103/physrevb.43.1993 · Cited by 16,148
Unified Approach for Molecular Dynamics and Density-Functional Theory
Car, R., & Parrinello, M. (1985) · Physical Review Letters · doi:10.1103/physrevlett.55.2471 · Cited by 10,754
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Cited by
Relaxation of Crystals with the Quasi-Newton Method
Pfrommer, B. G., Côté, M., Louie, S. G., & Cohen, M. L. (1997) · Journal of Computational Physics · doi:10.1006/jcph.1996.5612 · Cited by 3,079
Watanabe, K., Taniguchi, T., & Kanda, H. (2004) · Nature Materials · doi:10.1038/nmat1134 · Cited by 3,057
Photonics with hexagonal boron nitride
Caldwell, J. D., Aharonovich, I., Cassabois, G., Edgar, J. H., Gil, B., & Basov, D. N. (2019) · Nature Reviews Materials · doi:10.1038/s41578-019-0124-1 · Cited by 895
Structure, Properties and Applications of Two‐Dimensional Hexagonal Boron Nitride
Roy, S., Zhang, X., Puthirath, A. B., Meiyazhagan, A., Bhattacharyya, S., Rahman, M. M., Babu, G., Susarla, S., Saju, S. K., Tran, M. K., et al. (2021) · Advanced Materials · doi:10.1002/adma.202101589 · Cited by 871
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
Metadata
- Authors
- Furthmüller, J., Hafner, J., & Kresse, G.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1994-12-01
- Volume
- 50
- Issue
- 21
- Pages
- 15606-15622
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2092064161
- Cited by
- 416
- References
- 58
- FWCI
- 9.07
- Type
- journal article
- Language
- en
- Open access
- closed
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- Furthmüller, J., Hafner, J., & Kresse, G. (1994). Ab initio calculation of the structural and electronic properties of carbon and boron nitride using ultrasoft pseudopotentials. Physical Review B. https://doi.org/10.1103/physrevb.50.15606
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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.
