The DOI matches its Crossref record; 24 of the 24 references it cites were found in a registry or an index.
First-principles prediction of redox potentials in transition-metal compounds withLDA+U
Open accessAbstract
First-principles calculations within the local density approximation (LDA) or generalized gradient approximation (GGA), though very successful, are known to underestimate redox potentials, such as those at which lithium intercalates in transition metal compounds. We argue that this inaccuracy is related to the lack of cancellation of electron self-interaction errors in LDA/GGA and can be improved by using the $\mathrm{DFT}+U$ method with a self-consistent evaluation of the $U$ parameter. We show that, using this approach, the experimental lithium intercalation voltages of a number of transition metal compounds, including the olivine ${\mathrm{Li}}_{x}{\mathrm{MPO}}_{4}$ ($\mathrm{M}=\mathrm{Mn}$, Fe Co, Ni), layered ${\mathrm{Li}}_{x}{\mathrm{MO}}_{2}$ ($x=\mathrm{Co}$, Ni) and spinel-like ${\mathrm{Li}}_{x}{\mathrm{M}}_{2}{\mathrm{O}}_{4}$ ($\mathrm{M}=\mathrm{Mn}$, Co), can be reproduced accurately.
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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
From ultrasoft pseudopotentials to the projector augmented-wave method
Kresse, G., & Joubert, D. (1999) · Physical Review B · doi:10.1103/physrevb.59.1758 · Cited by 85,307
Kresse, G., & Furthmüller, J. (1996) · Computational Materials Science · doi:10.1016/0927-0256(96)00008-0 · Cited by 75,638
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
Dudarev, S. L., Botton, G. A., Savrasov, S. Y., Humphreys, C. J., & Sutton, A. P. (1998) · Physical Review B · doi:10.1103/physrevb.57.1505 · Cited by 15,173
Phospho‐olivines as Positive‐Electrode Materials for Rechargeable Lithium Batteries
Padhi, A. K., Nanjundaswamy, K. S., & Goodenough, J. B. (1997) · Journal of The Electrochemical Society · doi:10.1149/1.1837571 · Cited by 7,933
Band theory and Mott insulators: Hubbard U instead of Stoner I
Anisimov, V. I., Zaanen, J., & Andersen, O. K. (1991) · Physical Review B · doi:10.1103/physrevb.44.943 · Cited by 7,505
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
Liechtenstein, A. I., Anisimov, V. I., & Zaanen, J. (1995) · Physical Review B · doi:10.1103/physrevb.52.r5467 · Cited by 4,803
Density-functional theory and NiO photoemission spectra
Anisimov, V. I., Solovyev, I. V., Korotin, M. A., Czyżyk, M. T., & Sawatzky, G. A. (1993) · Physical Review B · doi:10.1103/physrevb.48.16929 · Cited by 2,279
Optimized LiFePO[sub 4] for Lithium Battery Cathodes
Yamada, A., Chung, S. C., & Hinokuma, K. (2001) · Journal of The Electrochemical Society · doi:10.1149/1.1348257 · Cited by 1,867
Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides
Aydinol, M. K., Kohan, A. F., Ceder, G., Cho, K., & Joannopoulos, J. (1997) · Physical Review B · doi:10.1103/physrevb.56.1354 · Cited by 1,388
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Self-citationOxidation energies of transition metal oxides within the GGA + U framework
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Metadata
- Authors
- Zhou, F., Cococcioni, M., Marianetti, C. A., Morgan, D., & Ceder, G.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2004-12-20
- Volume
- 70
- Issue
- 23
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2060937228
- Cited by
- 1,085
- References
- 24
- FWCI
- 11.77
- Type
- journal article
- Language
- en
- Open access
- green
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