First-principles prediction of redox potentials in transition-metal compounds with LDA + U

Physical Review B - Condensed Matter and Materials Physics

Volumn 70, Issue 23, 2004, Pages 1-8

  Zhou, F ^a   Cococcioni, M ^b   Marianetti, C A ^b   Morgan, D ^b   Ceder, G ^b  

^a MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

^b Massachusetts Institute of Technology Cambridge   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COBALT; IRON; LITHIUM; MANGANESE; NICKEL; PHOSPHATE; TRANSITION ELEMENT;

ARTICLE; DENSITY GRADIENT CENTRIFUGATION; ELECTRIC POTENTIAL; ELECTROCHEMICAL ANALYSIS; ELECTRON; INTERCALATION COMPLEX; MATHEMATICAL ANALYSIS; OXIDATION REDUCTION REACTION; PREDICTION;

EID: 13944258932     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.70.235121     Document Type: Article

References (50)

1. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B 44, 943 (1991).
2. V. I. Anisimov et al., Phys. Rev. B 48, 16929 (1993).
3. A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, Phys. Rev. B 52, R5467 (1995).
4. M. K. Aydinol, A. F. Kohan, G. Ceder, K. Cho, and J. Joannopoulos, Phys. Rev. B 56, 1354 (1997).
5. C. Wolverton and A. Zunger, J. Electrochem. Soc. 145, 2424 (1998).
6. M. Launay, F. Boucher, P. Gressier, and G. Ouvrard, J. Solid State Chem. 176, 556 (2003).
7. P. Tang and N. A. W. Holzwarth, Phys. Rev. B 68, 165107 (2003).
8. B. J. Hwang, Y. W. Tsai, D. Carlier, and G. Ceder, Chem. Mater. 15, 3676 (2003).
9. X. Rocquefelte, F. Boucher, P. Gressier, and G. Ouvrard, Chem. Mater. 15, 1812 (2003).
10. K. R. Kganyago, P. E. Ngoepe, and C. R. A. Catlow, Solid State Ionics 159, 21 (2003).
11. R. Prasad, R. Benedek, and M. M. Thackeray, Bull. Mater. Sci. 26, 147 (2003).
12. Y. Koyama, I. Tanaka, and H. Adachi, Adv. Quantum Chem. 42, 145 (2003).
13. D. Morgan, G. Ceder, M. Y. Saidi, J. Barker, J. Swoyer, H. Huang, and G. Adamson, Chem. Mater. 14, 4684 (2002).
14. M. L. Doublet, F. Lemoigno, F. Gillot, and L. Monconduit, Chem. Mater. 14, 4126 (2002).
15. A. Van der Ven, M. K. Aydinol, and G. Ceder, J. Electrochem. Soc. 145, 2149 (1998).
16. I. A. Courtney, J. S. Tse, O. Mao, J. Hafner, and J. R. Dahn, Phys. Rev. B 58, 15 583 (1998).
17. A. Van der Ven et al., Phys. Rev. B 58, 2975 (1998).
18. M. E. Arroyo y de Dompablo, A. Van der Ven, and G. Ceder, Phys. Rev. B 66, 064112 (2002).
19. J. Reed, G. Ceder, and A. Van der Ven, Electrochem. Solid-State Lett. 4, A78 (2001).
20. A. Van der Ven and G. Ceder, Electrochem. Solid-State Lett. 3, 301 (2000).
21. D. Morgan et al., J. Power Sources 119, 755 (2003).
22. C. Delmas et al., Int. J. Inorg. Mater. 1, 11 (1999).
23. T. Ohzuku and A. Ueda, Solid State Ionics 69, 201 (1994).
24. A. Yamada, S. C. Chung, and K. Hinokuma, J. Electrochem. Soc. 148, A224 (2001).
25. F. Zhou, C. A. Marianetti, M. Cococcioni, D. Morgan, and G. Ceder, Phys. Rev. B 69, 201101 (2004).
26. M. Cococcioni, Ph.D. thesis, International School for Advanced Studies (SISSA), 2002, available at http://www.sissa.it/cm/phd.php; M. Cococcioni and S. de Gironcoli, cond-mat/0405160, Phys. Rev. B (to be published).
27. M. Cococcioni, Ph.D. thesis, International School for Advanced Studies (SISSA), 2002, available at http://www.sissa.it/cm/phd.php; M. Cococcioni and S. de Gironcoli, cond-mat/0405160, Phys. Rev. B (to be published).
28. A. K. Padhi, K. S. Nanjundaswamy, and J. B. Goodenough, J. Electrochem. Soc. 144, 1188 (1997).
29. For review see M. M. Thackeray, J. Electrochem. Soc. 142, 2558 (1995) and references therein.
30. W. R. McKinnon, "Insertion electrodes I: Atomic and electronic structure of the hosts and their insertion compounds," in Solid State Electrochemistry, edited by P. G. Bruce (Cambridge University Press, Cambridge, 1995), Vol. 16, pp. 163-198.
31. G. Li, H. Azuma, and M. Tohda, Electrochem. Solid-State Lett. 5, A135 (2002).
32. K. Amine, H. Yasuda, and M. Yamachi, Electrochem. Solid-State Lett. 3, 178 (2000).
33. S. Choi and A. Manthiram, J. Electrochem. Soc. 149, A162 (2002).
34. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B 57, 1505 (1998).
35. S. L. Adler, Phys. Rev. 126, 413 (1962); N. Wiser, ibid. 129, 62 (1963).
36. S. L. Adler, Phys. Rev. 126, 413 (1962); N. Wiser, ibid. 129, 62 (1963).
37. P. E. Blöchl, Phys. Rev. B 50, 17 953 (1994).
38. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
39. G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11 169 (1996); Comput. Mater. Sci. 6, 15 (1996).
40. G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11 169 (1996); Comput. Mater. Sci. 6, 15 (1996).
41. S. K. Mishra and G. Ceder, Phys. Rev. B 59, 6120 (1999).
42. C. A. Marianetti, D. Morgan, and G. Ceder, Phys. Rev. B 63, 224304 (2001).
43. W. E. Pickett, S. C. Erwin, and E. C. Ethridge, Phys. Rev. B 58, 1201 (1998).
44. R. P. Santoro, D. J. Segal, and R. E. Newman, J. Phys. Chem. Solids 27, 1192 (1966); R. P. Santoro and R. E. Newman, Acta Crystallogr. 22, 344 (1967).
45. R. P. Santoro, D. J. Segal, and R. E. Newman, J. Phys. Chem. Solids 27, 1192 (1966); R. P. Santoro and R. E. Newman, Acta Crystallogr. 22, 344 (1967).
46. G. Rousse, J. Rodriguez-Carvajal, S. Patoux, and C. Masquelier, Chem. Mater. 15, 4082 (2003) and the references therein.
47. O. García-Moreno, M. Alvarez-Vega, F. García-Alvarado, J. García-Jaca, J. M. Gallardo-Amores, M. L. Sanjuán, and U. Amador, Chem. Mater. 13, 1570 (2001).
48. S. Okada et al., J. Power Sources 97-98, 430 (2001).
49. A. Rougier, C. Delmas, and A. V. Chadwick, Solid State Commun. 94, 123 (1995).
50. R. Hoppe, G. Brachtel, and M. Jansen, Z. Anorg. Allg. Chem. 417, 1 (1975).