The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
First-principles investigation of phase stability inLixCoO2
Abstract
In this work, the phase diagram of ${\mathrm{Li}}_{x}{\mathrm{CoO}}_{2}$ is calculated from first principles for x ranging from 0 to 1. Our calculations indicate that there is a tendency for Li ordering at $x=\frac{1}{2}$ in agreement with experiment [J. N. Reimers and J. R. Dahn, J. Electrochem. Soc. 139, 2091 (1992)]. At low Li concentration, we find that a staged compound is stable in which the Li ions selectively segregate to every other Li plane leaving the remaining Li planes vacant. We do not find the two-phase region observed at high Li concentration and speculate that this two-phase region is caused by the metal-insulator transition that occurs at concentrations slightly below $x=1.$
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Citations
Cites
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
Self-citationSpecial points for Brillouin-zone integrations
Monkhorst, H. J., & Pack, J. D. (1976) · Physical Review B · doi:10.1103/physrevb.13.5188 · Cited by 71,721
Self-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
Cited by
First-principles prediction of redox potentials in transition-metal compounds withLDA+U
Zhou, F., Cococcioni, M., Marianetti, C. A., Morgan, D., & Ceder, G. (2004) · Physical Review B · doi:10.1103/physrevb.70.235121 · Cited by 1,085
Self-citationKoerver, R., Zhang, W., de Biasi, L., Schweidler, S., Kondrakov, A. O., Kolling, S., Brezesinski, T., Hartmann, P., Zeier, W. G., & Janek, J. (2018) · Energy & Environmental Science · doi:10.1039/c8ee00907d · Cited by 872
First-principles theory of ionic diffusion with nondilute carriers
Van der Ven, A., Ceder, G., Asta, M., & Tepesch, P. D. (2001) · Physical Review B · doi:10.1103/physrevb.64.184307 · Cited by 522
Self-citationLu, Z., Wang, H., Kong, D., Yan, K., Hsu, P.-C., Zheng, G., Yao, H., Liang, Z., Sun, X., & Cui, Y. (2014) · Nature Communications · doi:10.1038/ncomms5345 · Cited by 503
Takamoto, S., Shinagawa, C., Motoki, D., Nakago, K., Li, W., Kurata, I., Watanabe, T., Yayama, Y., Iriguchi, H., Asano, Y., et al. (2022) · Nature Communications · doi:10.1038/s41467-022-30687-9 · Cited by 446
Metadata
- Authors
- Van der Ven, A., Aydinol, M. K., Ceder, G., Kresse, G., & Hafner, J.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1998-08-01
- Volume
- 58
- Issue
- 6
- Pages
- 2975-2987
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2017151442
- Cited by
- 748
- References
- 3
- FWCI
- 14.10
- Type
- journal article
- Language
- en
- Open access
- closed
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