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The antisite defect, electronic conductivity and ionic dynamic properties of LiFePO4 have been investigated using first-principles density functional theory taking into account the on-site Coulomb interaction within the GGA+U scheme. Results indicate the Li/Fe exchange defect is the most preferred to occur in LiFePO4, which causes the Fe—O bond length to change in the direction favoring the formation of Li+ diffusion channels, hence improving the ionic dynamic properties of the olivine LiFePO4.
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Keywords:
- LiFePO4 /
- antisite defect /
- first-principles calculations
[1] Hou Z F, Liu H Y, Zhu Z Z, Huang M C, Yang Y 2003 Acta Phys. Sin. 52 952 (in Chinese) [侯柱峰、刘慧英、朱梓忠、黄美纯、杨 勇 2003 物理学报 52 952]
[2] Amin R, Lin C, Maier J 2008 Phys. Chem. Chem. Phys. 10 3524
[3] 2006 J. Power Sources 159 282
[4] Huang H, Yin S C, Nazar L F 2001 Electrochem.Solid-State Lett. 4 A170
[5] Islam M S, Driscoll D J, Fisher C A J, Slater P R 2005 Chem. Mater. 17 5085
[6] Sigle W, Amin R, Weichert K, Aken P A, Maier J 2009 Electrochem.Solid-State Lett. 128 A151
[7] Padhi A K, Nanjundaswamy K S, Masquelier C, Okada S, Goodenough J B 1997 J. Electrochem. Soc. 144 1188
[8] Ravet N, Chouinard Y, Magnan J F, Besner S, Gacuthier M, Armand M 2001 J. Power Sources 503 97
[9] Dominko D, Gaberscek M, Drofenik J, Bele M, Jamnik J 2003 Electron. Acta 48 3709
[10] Choi D, Kumta P 2007 J. Power Sources 163 1064
[11] Chung S Y, Bloking J T, Chiang Y M 2002 Nat. Mater. 1 123
[12] Chung S Y, Chiang Y M 2003 Electrochem. Solid-State Lett. 6 A278
[13] Herle P S, Ellis B, Coombs N, Nazar L F 2004 Nat. Mater. 3 147
[14] Barker J, Saidi M Y, Swoyer J L 2003 Electrochem.Solid-State Lett. 6 A53
[15] Islam M S, Driscoll D J, J Fisher C A, Slater P R 2005 Chem. Mater. 17 5085
[16] Shi S Q, Ouyang C Y, Wang D S, Wang Z X, Chen L Q 2003 Phys. Rev. B 68 19508
[17] Hong J, Wang C, Kasavajjula U 2006 J. Power Sources 162 1289
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[19] Wang D Y, Li H, Shi S Q, Huang X J, Chen L Q 2005 Electron. Acta 50 2955
[20] Wang G X, Needham S, Yao J, Wang J Z, Liu R S, Liu H K
[21] Ouyang X F, Shi S Q, Ouyang C Y, Jiang D Y, Liu D S, Ye Z Q, Lei M S 2007 Chin. Phys. Soc. 10 3042
[22] Shi S Q, Ouyang C Y, Xiong Z H, Liu L J, Wang Z X, Li H, Wang D S, Chen L Q, Huang X J 2005 Phys. Rev. B 71 144404
[23] Luo Z, Di N L, Kou Z Q, Cheng Z H, Liu L J, Chen L Q, Huang X J 2004 Chin. Phys. 13 2158
[24] Shi S Q, Zhang H, Ke X Z, Ouyang C Y, Lei M S, Chen L Q 2009 Phys. Lett. A 44 4906
[25] Ouyang X F, Lei M L, Shi S Q, Luo C L, Liu D S, Jiang D Y, Ye Z Q, Lei M S 2009 J. Alloys Compd. 476 462
[26] Liu H, Xie J Y 2009 J. Mater. Process. Technol. 209 477
[27] Blchl P E 1994 Phys. Rev. B 50 17953
[28] Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169
[29] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671
[30] Liechtenstein A I, Anisimov V I, Zaanen J 1995 Phys. Rev. B 52 R5467
[31] Zhou F, Kang K, Maxisch T, Ceder G, Morgan D 2004 Solid State Commun. 132 181
[32] Cococcioni M, de Gironcoli S 2005 Phys. Rev. B 71 035105
[33] Methfessel M, Paxton A T 1989 Phys. Rev. B 40 3616
[34] Huang Y X, Cao Q X, Li Z M, Li G F, Wang Y P, Wei Y G 2009 Acta Phys. Sin. 58 8002 (in Chinese) [黄云霞、曹全喜、李智敏、李桂芳、王毓鹏、卫云鸽 2009 物理学报 58 8002]
[35] Fisher C A J, Hart Prieto V M, Saiful Islam M 2008 Chem. Mater. 20 5907
[36] Islam M S 2005 Chem. Mater. 17 5085
[37] Ouyang C Y, Shi S Q, Wang Z X, Huang X J, Chen L Q 2004 Phys. Rev. B 69 104303
[38] Ouyang C Y, Shi S Q, Wang Z X, Li H, Huang X J, Chen L Q 2004 J. Phys. : Condens. Matter 16 2265
[39] Morgan D, van der Ven A, Ceder G 2004 Electrochem. Solid-State Lett. 7 A30
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[1] Hou Z F, Liu H Y, Zhu Z Z, Huang M C, Yang Y 2003 Acta Phys. Sin. 52 952 (in Chinese) [侯柱峰、刘慧英、朱梓忠、黄美纯、杨 勇 2003 物理学报 52 952]
[2] Amin R, Lin C, Maier J 2008 Phys. Chem. Chem. Phys. 10 3524
[3] 2006 J. Power Sources 159 282
[4] Huang H, Yin S C, Nazar L F 2001 Electrochem.Solid-State Lett. 4 A170
[5] Islam M S, Driscoll D J, Fisher C A J, Slater P R 2005 Chem. Mater. 17 5085
[6] Sigle W, Amin R, Weichert K, Aken P A, Maier J 2009 Electrochem.Solid-State Lett. 128 A151
[7] Padhi A K, Nanjundaswamy K S, Masquelier C, Okada S, Goodenough J B 1997 J. Electrochem. Soc. 144 1188
[8] Ravet N, Chouinard Y, Magnan J F, Besner S, Gacuthier M, Armand M 2001 J. Power Sources 503 97
[9] Dominko D, Gaberscek M, Drofenik J, Bele M, Jamnik J 2003 Electron. Acta 48 3709
[10] Choi D, Kumta P 2007 J. Power Sources 163 1064
[11] Chung S Y, Bloking J T, Chiang Y M 2002 Nat. Mater. 1 123
[12] Chung S Y, Chiang Y M 2003 Electrochem. Solid-State Lett. 6 A278
[13] Herle P S, Ellis B, Coombs N, Nazar L F 2004 Nat. Mater. 3 147
[14] Barker J, Saidi M Y, Swoyer J L 2003 Electrochem.Solid-State Lett. 6 A53
[15] Islam M S, Driscoll D J, J Fisher C A, Slater P R 2005 Chem. Mater. 17 5085
[16] Shi S Q, Ouyang C Y, Wang D S, Wang Z X, Chen L Q 2003 Phys. Rev. B 68 19508
[17] Hong J, Wang C, Kasavajjula U 2006 J. Power Sources 162 1289
[18] Mi C H, Zhang X G, Zhao X B, Li H L 2006 Mater. Sci. Eng. B 8 129
[19] Wang D Y, Li H, Shi S Q, Huang X J, Chen L Q 2005 Electron. Acta 50 2955
[20] Wang G X, Needham S, Yao J, Wang J Z, Liu R S, Liu H K
[21] Ouyang X F, Shi S Q, Ouyang C Y, Jiang D Y, Liu D S, Ye Z Q, Lei M S 2007 Chin. Phys. Soc. 10 3042
[22] Shi S Q, Ouyang C Y, Xiong Z H, Liu L J, Wang Z X, Li H, Wang D S, Chen L Q, Huang X J 2005 Phys. Rev. B 71 144404
[23] Luo Z, Di N L, Kou Z Q, Cheng Z H, Liu L J, Chen L Q, Huang X J 2004 Chin. Phys. 13 2158
[24] Shi S Q, Zhang H, Ke X Z, Ouyang C Y, Lei M S, Chen L Q 2009 Phys. Lett. A 44 4906
[25] Ouyang X F, Lei M L, Shi S Q, Luo C L, Liu D S, Jiang D Y, Ye Z Q, Lei M S 2009 J. Alloys Compd. 476 462
[26] Liu H, Xie J Y 2009 J. Mater. Process. Technol. 209 477
[27] Blchl P E 1994 Phys. Rev. B 50 17953
[28] Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169
[29] Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671
[30] Liechtenstein A I, Anisimov V I, Zaanen J 1995 Phys. Rev. B 52 R5467
[31] Zhou F, Kang K, Maxisch T, Ceder G, Morgan D 2004 Solid State Commun. 132 181
[32] Cococcioni M, de Gironcoli S 2005 Phys. Rev. B 71 035105
[33] Methfessel M, Paxton A T 1989 Phys. Rev. B 40 3616
[34] Huang Y X, Cao Q X, Li Z M, Li G F, Wang Y P, Wei Y G 2009 Acta Phys. Sin. 58 8002 (in Chinese) [黄云霞、曹全喜、李智敏、李桂芳、王毓鹏、卫云鸽 2009 物理学报 58 8002]
[35] Fisher C A J, Hart Prieto V M, Saiful Islam M 2008 Chem. Mater. 20 5907
[36] Islam M S 2005 Chem. Mater. 17 5085
[37] Ouyang C Y, Shi S Q, Wang Z X, Huang X J, Chen L Q 2004 Phys. Rev. B 69 104303
[38] Ouyang C Y, Shi S Q, Wang Z X, Li H, Huang X J, Chen L Q 2004 J. Phys. : Condens. Matter 16 2265
[39] Morgan D, van der Ven A, Ceder G 2004 Electrochem. Solid-State Lett. 7 A30
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