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Antisite defect of LiFePO4: A first-principles study

Zhang Hua Tang Yuan-Hao Zhou Wei-Wei Li Pei-Juan Shi Si-Qi

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Antisite defect of LiFePO4: A first-principles study

Zhang Hua, Tang Yuan-Hao, Zhou Wei-Wei, Li Pei-Juan, Shi Si-Qi
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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.
    [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]

    Blchl 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

  • [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]

    Blchl 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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Publishing process
  • Received Date:  12 December 2009
  • Accepted Date:  26 December 2009
  • Published Online:  15 July 2010

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