The DOI matches its Crossref record; 26 of the 26 references it cites were found in a registry or an index.
Semiempirical modified embedded-atom potentials for silicon and germanium
Abstract
Semiempirical potentials for silicon, germanium, and their alloys are derived with use of the modified-embedded-atom-method formalism. Following Baskes [Phys. Rev. Lett. 59, 2666 (1987)], it is found that the host electron density which is a linear superposition of atomic densities in the embedded-atom method (EAM) must have an angular modification in order to properly describe the bond-bending forces in the diamond-cubic structure. The angular dependence of this host electron density was found to be in qualitative agreement with the density of a first-principles calculation. As in the EAM, the potential functions are determined by using the measured lattice constants, sublimation energies, elastic constants, and alloying energies of silicon and germanium. In addition, first-principles calculations of structural energies are used. The potentials are used to calculate the energetics and geometrics of point defects, surfaces, metastable structures, and small clusters. In all cases, the calculations have been compared to first-principles calculations and experiment when available. The calculations predict that the vacancy mechanism is the dominant diffusion mechanism in both silicon and germanium. Surface energies and relaxations of the low-index faces of Si and Ge are compared with first-principles calculations.
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Citations
Cites
Daw, M. S., & Baskes, M. I. (1984) · Physical Review B · doi:10.1103/physrevb.29.6443 · Cited by 7,263
Self-citationComputer simulation of local order in condensed phases of silicon
Stillinger, F. H., & Weber, T. A. (1985) · Physical Review B · doi:10.1103/physrevb.31.5262 · Cited by 5,302
Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys
Foiles, S. M., Baskes, M. I., & Daw, M. S. (1986) · Physical Review B · doi:10.1103/physrevb.33.7983 · Cited by 4,637
Self-citationModeling solid-state chemistry: Interatomic potentials for multicomponent systems
Tersoff, J. (1989) · Physical Review B · doi:10.1103/physrevb.39.5566 · Cited by 4,134
New empirical approach for the structure and energy of covalent systems
Tersoff, J. (1988) · Physical Review B · doi:10.1103/physrevb.37.6991 · Cited by 3,529
Pseudopotentials that work: From H to Pu
Bachelet, G. B., Hamann, D. R., & Schlüter, M. (1982) · Physical Review B · doi:10.1103/physrevb.26.4199 · Cited by 3,385
On the Interaction of Electrons in Metals
Wigner, E. (1934) · Physical Review · doi:10.1103/physrev.46.1002 · Cited by 2,925
Semiempirical, Quantum Mechanical Calculation of Hydrogen Embrittlement in Metals
Daw, M. S., & Baskes, M. I. (1983) · Physical Review Letters · doi:10.1103/physrevlett.50.1285 · Cited by 2,712
Self-citationMomentum-space formalism for the total energy of solids
Ihm, J., Zunger, A., & Cohen, M. L. (1979) · Journal of Physics C: Solid State Physics · doi:10.1088/0022-3719/12/21/009 · Cited by 1,466
New empirical model for the structural properties of silicon
Tersoff, J. (1986) · Physical Review Letters · doi:10.1103/physrevlett.56.632 · Cited by 1,387
Cited by
Thompson, A. P., Aktulga, H. M., Berger, R., Bolintineanu, D. S., Brown, W. M., Crozier, P. S., in 't Veld, P. J., Kohlmeyer, A., Moore, S. G., Nguyen, T. D., et al. (2022) · Computer Physics Communications · doi:10.1016/j.cpc.2021.108171 · Cited by 12,598
Modified embedded-atom potentials for cubic materials and impurities
Baskes, M. I. (1992) · Physical Review B · doi:10.1103/physrevb.46.2727 · Cited by 2,093
Self-citationPerformance and Cost Assessment of Machine Learning Interatomic Potentials
Zuo, Y., Chen, C., Li, X., Deng, Z., Chen, Y., Behler, J., Csányi, G., Shapeev, A. V., Thompson, A. P., Wood, M. A., et al. (2020) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.9b08723 · Cited by 968
Second nearest-neighbor modified embedded atom method potentials for bcc transition metals
Lee, B.-J., Baskes, M. I., Kim, H., & Koo Cho, Y. (2001) · Physical Review B · doi:10.1103/physrevb.64.184102 · Cited by 677
Self-citationHydrogen interactions with defects in crystalline solids
Myers, S. M., Baskes, M. I., Birnbaum, H. K., Corbett, J. W., DeLeo, G. G., Estreicher, S. K., Haller, E. E., Jena, P., Johnson, N. M., Kirchheim, R., et al. (1992) · Reviews of Modern Physics · doi:10.1103/revmodphys.64.559 · Cited by 537
Self-citation
Metadata
- Authors
- Baskes, M. I., Nelson, J. S., & Wright, A. F.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1989-09-15
- Volume
- 40
- Issue
- 9
- Pages
- 6085-6100
- ISSN
- 0163-1829 (ISSN-L)
- OpenAlex
- W2059295501
- Cited by
- 485
- References
- 26
- FWCI
- 10.55
- Type
- journal article
- Language
- en
- Open access
- closed
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