Antisite defects and Mg doping in LiFePO4: A first-principles investigation

Applied Physics A: Materials Science and Processing

Volumn 104, Issue 2, 2011, Pages 529-537

  Zhang, Hua ^a,b   Tang, Yuanhao ^a   Shen, Jingqin ^a   Xin, Xiaogui ^a   Cui, Lixia ^a   Chen, Lijiang ^a   Ouyang, Chuying ^c   Shi, Siqi ^a,b   Chen, Liquan ^b  

^a ZHEJIANG SCI TECH UNIVERSITY   (China)

^b INSTITUTE OF PHYSICS   (China)

^c JIANGXI NORMAL UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ANTI-SITE DEFECT; FE-IONS; FIRST-PRINCIPLES; FIRST-PRINCIPLES INVESTIGATIONS; LIFEPO; MG-DOPING;

DEFECT DENSITY; DENSITY FUNCTIONAL THEORY; DOPING (ADDITIVES); ELECTROCHEMICAL PROPERTIES; ELECTRONIC STRUCTURE; IONIC CONDUCTION; IRON COMPOUNDS; TRANSPORT PROPERTIES;

DEFECTS;

EID: 80052493275     PISSN: 09478396     EISSN: 14320630     Source Type: Journal    
DOI: 10.1007/s00339-011-6309-0     Document Type: Article

References (52)

1. A.K. Padhi, K.S. Nanjundaswamy, J.B. Goodenough, J. Electrochem. Soc. 144, 1188 (1997)
2. R. Amin, C.T. Lin, J. Maier, Phys. Chem. Chem. Phys. 10, 3519 (2008)
3. M. Armand, J.-M. Tarascon, Nature 451, 652 (2008)
4. M.S. Whittingham, Chem. Rev. 104, 4271 (2004)
5. H. Huang, S.C. Yin, L.F. Nazar, Electrochem. Solid-State Lett. 4, A170 (2001)
6. M.S. Islam, D.J. Driscoll, C.A.J. Fisher, P.R. Slater, Chem. Mater. 17, 5085 (2005)
7. W. Sigle, R. Amin, K. Weichert, P.A. van Aken, J. Maier, Electrochem. Solid-State Lett. 12(8), A151 (2009)
8. A.S. Andersson, J.O. Thomas, B. Kalska, L. Häggström, Electrochem. Solid-State Lett. 3, 66 (2000)
9. P.P. Prosini, M. Lisi, D. Zane, M. Pasquali, Solid State Ion. 148, 45 (2002)
10. N. Ravet, Y. Chouinard, J.F. Magnan, S. Besner, M. Gauthier, M. Armand, J. Power Sources 503, 97 (2001)
11. R. Dominko, M. Gaberscek, J. Drofenik, M. Bele, J. Jamnik, Electrochim. Acta 48, 3709 (2003)
12. D. Choi, P.N. Kumta, J. Power Sources 163, 1064 (2007)
13. S.Y. Chung, Y.M. Chiang, Electrochem. Solid-State Lett. 6, A278 (2003)
14. P.S. Herle, B. Ellis, N. Coombs, L.F. Nazar, Nat. Mater. 3, 147 (2004)
15. S.Y. Chung, J.T. Bloking, Y.M. Chiang, Nat. Mater. 1, 123 (2002)
16. J. Hong, C. Wang, U. Kasavajjula, J. Power Sources 162, 1289 (2006)
17. C.H. Mi, X.G. Zhang, X.B. Zhao, H.L. Li, Mater. Sci. Eng. B 8, 129 (2006)
18. D.Y. Wang, H. Li, S.Q. Shi, X.J. Huang, L.Q. Chen, Electrochim. Acta 50, 2955 (2005)
19. G.X.Wang, S. Needham, J. Yao, J.Z.Wang, S. Needham, R.S. Liu, H.K. Liu, J. Power Sources 159, 282 (2006)
20. X.F. Ouyang, S.Q. Shi, C.Y. Ouyang, D.Y. Jiang, D.S. Liu, Z.Q. Ye, M.S. Lei, Chin. Phys. 16, 3042 (2007)
21. S.Q. Shi, L.J. Liu, C.Y. Ouyang, D.S. Wang, Z.X. Wang, L.Q. Chen, X.J. Huang, Phys. Rev. B 68, 195108 (2003)
22. X.Z. Liao, Y.S. He, Z.F. Ma, X.M. Zhang, L. Wang, J. Power Sources 174, 720 (2007)
23. Z.J. Liu, X.J. Huang, D.S. Wang, Solid State Commun. 147, 505 (2008)
24. N. Ravet, A. Abouimrane, M. Armand, Nat. Mater. 2, 702 (2003)
25. J. Barker, M.Y. Saidi, J.L. Swoyer, Electrochem. Solid-State Lett. 6, A53 (2003)
26. M.R. Roberts, G. Vitins, J.R. Owen, J. Power Sources 179, 754 (2009)
27. H. Liu, J.Y. Xie, J. Mater. Process. Technol. 209, 477 (2009)
28. D. Arumugam, G.P. Kalaignan, P. Manisankar, J. Solid State Electrochem. 13, 301 (2009)
29. P.E. Blöhl, Phys. Rev. B 50, 17953 (1994)
30. G. Kresse, J. Furthmüller, Phys. Rev. B 54, 11169 (1996)
31. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, C. Fiolhais, Phys. Rev. B 46, 6671 (1992)
32. A.I. Liechtenstein, V.I. Anisimov, J. Zaanen, Phys. Rev. B 52, R5467 (1995)
33. F. Zhou, K. Kang, T. Maxisch, G. Ceder, D. Morgan, Solid State Commun. 132, 181 (2004)
34. M. Cococcioni, S. de Gironcoli, Phys. Rev. B 71, 035105 (2005)
35. M. Methfessel, A.T. Paxton, Phys. Rev. B 40, 3616 (1989)
36. P.E. Blöhl, O. Jepsen, O.K. Andersen, Phys. Rev. B 49, 16223 (1994)
37. F. Zhou, M. Cococcioni, C.A. Marianetti, D. Morgan, G. Ceder, Phys. Rev. B 70, 235121 (2004)
38. T. Thonhauser, G.S. Jeon, G.D. Mahan, J.O. Sofo, Phys. Rev. B 68, 205207 (2003)
39. G.R. Gardiner, M.S. Islam, Chem. Mater. 22, 1242 (2010)
40. J.J. Chen, M.J. Vacchio, S.J. Wang, N. Chernova, P.Y. Zavalij, M.S. Whittingham, Solid State Ion. 178, 1676 (2008)
41. C.A.J. Fisher, Veluz M. Hart Prieto, M.S. Islam, Chem. Mater. 20, 5907 (2008)
42. S. Hamelet, P. Gibot, M. Casas Cabanas, D. Bonnin, C.P. Grey, J. Cabana, J.B. Leriche, J. Rodriguez Carvajal, M. Courty, S. Levasseur, P. Carlach, M. Van Thournout, J.M. Tarascon, C. Masquelier, J. Mater. Chem. 19, 3979 (2009)
43. C.Y. Ouyang, S.Q. Shi, Z.X. Wang, X.J. Huang, L.Q. Chen, Phys. Rev. B 69, 104303 (2004)
44. C.Y. Ouyang, S.Q. Shi, Z.X.Wang, Z.X.Wang, H. Li, X.J. Huang, L.Q. Chen, J. Phys., Condens. Matter 16, 2265 (2004)
45. D. Morgan, A. Van der Ven, G. Ceder, Electrochem. Solid-State Lett. 7, A30 (2004)
46. A. Yamada, M. Hosoya, S.C. Chung, Y. Kudo, K. Hinokuma, K.Y. Liu, Y. Nishi, J. Power Sources 232, 119 (2003)
47. A. Deb, U. Bergmann, E.J. Cairns, S.P.J. Cramer, J. Phys. Chem. B 108, 7046 (2004)
48. A.A.M. Prince, S. Mylswamy, T.S. Chan, R.S. Liu, B. Hannoyer, M. Jean, C.H. Shen, S.M. Huang, J.F. Lee, C.Y.Wang, Solid State Commun. 132, 455 (2004)
49. Z.P. Guo, H. Liu, S. Bewlay, H.K. Liu, S.X. Dou, Synth. Met. 153, 113 (2005)
50. G.X. Wang, S.L. Bewlay, K. Konstantinov, H.K. Liu, S.X. Dou, J.H. Ahn, Electrochim. Acta 50, 443 (2004)
51. R.D. Shannon, Acta Crystallogr. A, Found. Crystallogr. 32, 751 (1976)
52. D. Wang, C. Ouyang, T. Drézen, I. Exnar, A. Kay, N.H. Kwon, P. Gouerec, J.H. Miners, M. Wang, M. Grätzel, J. Electrochem. Soc. 157, A225 (2010)