The DOI matches its Crossref record; 42 of the 42 references it cites were found in a registry or an index.
Ab initio study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends
Abstract
Thermal properties of an extensive set of fcc metals (Al, Pb, Cu, Ag, Au, Pd, Pt, Rh, and Ir) have been studied using density-functional theory in combination with the quasiharmonic approximation. Systematic convergence checks have been performed to ensure an accuracy greater than $1\phantom{\rule{0.3em}{0ex}}\mathrm{meV}$/atom in the free energies. Phonon dispersion relations, Gr\"uneisen parameters, free energies, thermal expansions, and heat capacities have been calculated for the two popular exchange-correlation functionals: Local density approximation and Perdew-Burke-Ernzerhof generalized gradient approximation [Phys. Rev. Lett. 77, 3865 (1996)]. The results are found to be in excellent agreement with both experimental and CALPHAD data.
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Cites
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Cited by
First-principles calculations for point defects in solids
Freysoldt, C., Grabowski, B., Hickel, T., Neugebauer, J., Kresse, G., Janotti, A., & Van de Walle, C. G. (2014) · Reviews of Modern Physics · doi:10.1103/revmodphys.86.253 · Cited by 3,037
Self-citationReproducibility in density functional theory calculations of solids
Lejaeghere, K., Bihlmayer, G., Björkman, T., Blaha, P., Blügel, S., Blum, V., Caliste, D., Castelli, I. E., Clark, S. J., Dal Corso, A., et al. (2016) · Science · doi:10.1126/science.aad3000 · Cited by 1,649
Density functional theory for transition metals and transition metal chemistry
Cramer, C. J., & Truhlar, D. G. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b907148b · Cited by 1,648
Lejaeghere, K., Van Speybroeck, V., Van Oost, G., & Cottenier, S. (2014) · Critical Reviews in Solid State and Materials Sciences · doi:10.1080/10408436.2013.772503 · Cited by 560
Improved hybrid functional for solids: The HSEsol functional
Schimka, L., Harl, J., & Kresse, G. (2011) · The Journal of Chemical Physics · doi:10.1063/1.3524336 · Cited by 411
Metadata
- Authors
- Grabowski, B., Hickel, T., & Neugebauer, J.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2007-07-26
- Volume
- 76
- Issue
- 2
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W1976281209
- Cited by
- 258
- References
- 42
- FWCI
- 22.25
- Type
- journal article
- Language
- en
- Open access
- closed
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- Grabowski, B., Hickel, T., & Neugebauer, J. (2007). Ab initio study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends. Physical Review B. https://doi.org/10.1103/physrevb.76.024309
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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