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First-principles calculation of the equilibrium ground-state properties of transition metals: Applications to Nb and Mo
Abstract
We have used a self-consistent pseudopotential method to calculate the equilibrium ground-state properties of the transition metals Mo and Nb. From our calculations we obtain equilibrium lattice constants, cohesive energies, and bulk moduli which are in excellent agreement with experiment.
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Citations
Cites
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Cited by
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
Thermal Contraction and Disordering of the Al(110) Surface
Marzari, N., Vanderbilt, D., De Vita, A., & Payne, M. C. (1999) · Physical Review Letters · doi:10.1103/physrevlett.82.3296 · Cited by 1,255
Ab initio studies of structural and electronic properties of Li4Ti5O12 spinel
Ouyang, C. Y., Zhong, Z. Y., & Lei, M. S. (2007) · Electrochemistry Communications · doi:10.1016/j.elecom.2007.01.013 · Cited by 282
DFT calculations on H, OH and O adsorbate formations on Pt(322) electrode
Nagoya, A., Jinnouchi, R., Kodama, K., & Morimoto, Y. (2015) · Journal of Electroanalytical Chemistry · doi:10.1016/j.jelechem.2015.09.009 · Cited by 19
Metadata
- Authors
- Fu, C. L., & Ho, K. M.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1983-11-15
- Volume
- 28
- Issue
- 10
- Pages
- 5480-5486
- ISSN
- 0163-1829 (ISSN-L)
- OpenAlex
- W1972909908
- Cited by
- 597
- References
- 1
- FWCI
- 20.74
- Type
- journal article
- Language
- en
- Open access
- closed
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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.