Phase separation in LixFePO4 induced by correlation effects

Physical Review B - Condensed Matter and Materials Physics

Volumn 69, Issue 20, 2004, Pages

  Zhou, F ^a   Marianetti, C A ^b   Cococcioni, M ^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

LITHIUM DERIVATIVE; LITHIUM IRON PHOSPHATE; MINERAL; UNCLASSIFIED DRUG;

ARTICLE; DENSITY FUNCTIONAL THEORY; ELECTROCHEMISTRY; ELECTRON TRANSPORT; MOLECULAR STABILITY; PHASE TRANSITION; THERMODYNAMICS;

EID: 37649028800     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.69.201101     Document Type: Article

References (21)

1. For review, see G. Ceder, Science 280, 1099 (1998).
2. For reviews, see Strong Coulomb Correlations in Electronic Structure Calculations, edited by V. I. Anisimov, Advances in Condensed Matter Science (Gordon and Breach, New York, 2000).
3. A.K. Padhi, K.S. Nanjundaswamy, and J.B. Goodenough, J. Electrochem. Soc. 144, 1188 (1997).
4. A.K. Padhi, K.S. Nanjundaswamy, C. Masquelier, S. Okada, and J.B. Goodenough, J. Electrochem. Soc. 144, 1609 (1997).
5. A.S. Andersson, J.O. Thomas, B. Kalska, and L. Haggstrom, Electrochem. Solid-State Lett. 3, 66 (2000).
6. A. Yamada, S.C. Chung, and K. Hinokuma, J. Electrochem. Soc. 148, A224 (2001).
7. H. Huang, S.-C. Yin, and L.F. Nazar, Electrochem. Solid-State Lett. 4, A170 (2001).
8. P.P. Prosini, D. Zane, and M. Pasquali, Electrochim. Acta 46, 3517 (2001).
9. R.P. Santoro, and R.E. Newnham, Acta Crystallogr. 22, 344 (1967).
10. G. Rousse, J. Rodriguez-Carvajal, S. Patoux, and C. Masquelier, Chem. Mater. 15, 4082 (2003).
11. P.E. Blöchl, Phys. Rev. B 50, 17953 (1994).
12. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
13. G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996); Comput. Mater. Sci. 6, 15 (1996).
14. G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996); Comput. Mater. Sci. 6, 15 (1996).
15. For review see D. de Fontaine, Solid State Physics, edited by H. Ehrenreich and D. Turnbull (Academic Press, New York, 1994).
16. A.I. Liechtenstein, V.I. Anisimov, and J. Zaanen, Phys. Rev. B 52, R5467 (1995).
17. See A.G. Petukhov, I.I. Mazin, L. Chioncel, and A.I. Lichtenstein, Phys. Rev. B 67, 153106 (2003), and references therein.
18. V.I. Anisimov et al., Phys. Rev. B 48, 16929 (1993).
19. S.L. Dudarev, G.A. Botton, S.Y. Savrasov, C.J. Humphreys, and A.P. Sutton, Phys. Rev. B 57, 1505 (1998).
20. M. Cococcioni, A. Dal Corso, and S. de Gironcoli, Phys. Rev. B 67, 094106 (2003).
21. P. Wang and N.A.W. Holzwarth, Phys. Rev. B 68, 165107 (2003).