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A first principles study of the lattice dynamics property of LiFePO4

Xin Xiao-Gui Chen Xiang Zhou Jing-Jing Shi Si-Qi

A first principles study of the lattice dynamics property of LiFePO4

Xin Xiao-Gui, Chen Xiang, Zhou Jing-Jing, Shi Si-Qi
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  • Lattice dynamical properties of LiFePO4 were studied using first principles density functional theory taking into account the on-site Coulomb interaction within the GGA+U scheme. The Born effective charge tensors, phonon frequencies at the Brillouin zone center and phonon dispersion curves were calculated and analyzed. The Born effective charge tensors exhibit anisotropy, which gives an indirect evidence for the one-dimensional Li migration tunnel along the [010]direction in LiFePO4, which has been proposed by other theoretical calculations and experimental observations. The calculated phonon frequencies at the Г point of the Brillouin zone agree well with the available experimental results.
    • Funds:
    [1]

    Zhong Z Y, Nie Z X, Du Y L, Ouyang C Y, Shi S Q, Lei M S 2009 Chin. Phys. B 18 2492

    [2]

    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

    [3]

    Huang X J 2004 Chin. Phys. 13 2158

    [4]

    Xu X G, Wei Y J, Meng X, Wang C Z, Huang Z F, Chen G 2004 Acta Phys. Sin. 53 210 (in Chinese) [徐晓光、 魏英进、 孟 醒、 王春忠、 黄祖飞、 陈 岗 2004 物理学报 53 210]

    [5]

    Li J, Yang C Z, Zhang X G, Zhang J, Xia B J 2009 Acta Phys. Sin. 58 6573 (in Chinese) [李 佳、 杨传铮、 张熙贵、 张 建、 夏保佳 2009 物理学报 58 6573]

    [6]

    Padhi A K, Nanjundaswamy K S, Goodenough J B 1997 J. Electrochem. Soc. 144 1188

    [7]

    Geller S, Durand J L 1960 Acta Crystallogr. 13 325

    [8]

    Huang H, Yin S C, Nazar L F 2001 Electrochem. Solid-State Lett. 4 A170

    [9]

    Chung S Y, Bloking J T, Chiang Y M 2002 Nat. Mater. 1 123

    [10]

    Takahashi M, Tobishima S, Takei K, Sakurai Y 2002 Solid State Ionics 148 283

    [11]

    Xu Y N, Chung S Y, Bloking J T, Chiang Y M, Ching W Y 2004 Electrochem. Solid State Lett. 7 A131

    [12]

    Delacourt C, Laffont L, Bouchet R, Wurm C, Leriche J B, Morcrette M, Tarascon J M, Masquelier C 2005 J. Electrochem. Soc. 152 A913

    [13]

    Maxisch T, Zhou F, Geder G 2006 Phys. Rev. B 73 104301

    [14]

    Ellis B, Perry L K, Ryan D H, Nazar L F 2006 J. Am. Chem. Soc. 128 11416

    [15]

    Shi S Q, Liu L J, Ouyang C Y, Wang D S, Wang Z X, Chen L Q, Huang X J 2003 Phys. Rev. B 68 195108

    [16]

    Chung S Y, Chiang Y M 2003 Electrochem. Solid-State Lett. 6 A278

    [17]

    Ravet N, Abouimrane A, Armand M 2003 Nat. Mater. 2 702

    [18]

    Herle P S, Ellis B, Coombs N, Nazar L F 2004 Nat. Mater. 3 147

    [19]

    Islam M S, Driscoll D J, Fisher C A J, Slater P R 2005 Chem. Mater. 17 5085

    [20]

    Prosini P P, Karewska M, Scaccia S, Wisniewski P, Pasquali M 2003 Electrochem. Acta 48 4205

    [21]

    Croce F, DEpifanio A, Haussoun J, Deptula A, Olczac A, Scrosati B 2005 Electrochem. Solid-State Lett. 5 A47

    [22]

    Ouyang C Y, Shi S Q, Wang Z X, Huang X J, Chen L Q 2004 Phys. Rev. B 69 104303

    [23]

    Ouyang C Y, Shi S Q, Wang Z X, Li H, Huang X J, Chen L Q 2004 J. Phys.: Condens. Matter 16 2265

    [24]

    Morgan D, van der Ven A, Geder G 2004 Electrochem. Solid-State Lett. 7 A30

    [25]

    Nishimura S I, Kobayashi G, Ohoyama K, Kanno R, Yashima M, Yamada A 2008 Nat. Mater. 7 707

    [26]

    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

    [27]

    Vaknin D, Zarestky J L, Miller L L, Rivera J P, Schmid H 2002 Phys. Rev. B 65 224414

    [28]

    Rousse G, Carvajal J R, Patoux S, Masquelier C 2003 Chem. Mater. 15 4082

    [29]

    Luo Z, Di N L, Kou Z Q, Cheng Z H, Liu L J, Chen L Q,

    [30]

    Liang G, Park K, Li J, Benson R E, Vaknin D, Markert J T, Croft M C 2008 Phys. Rev. B 77 064414

    [31]

    Tang P, Holzwarth N A W 2003 Phys. Rev. B 68 165107

    [32]

    Zhou F, Kang K, Maxisch T, Ceder G, Morgan D 2004 Solid State Commun. 132 181

    [33]

    Hunt A, Chiang W Y, Moewes A 2006 Phys. Rev. B 73 205120

    [34]

    Augustsson A, Zhuang G V, Butorin S M, Osorio-Guillen J M, Dong C L, Ahujia R, Chang C L, Ross P N, Nordgren J, Guo J H 2005 J. Chem. Phys. 123 184717

    [35]

    Blchl P E 1994 Phys. Rev. B 50 17953

    [36]

    Kresse G, Furthmǖller J 1996 Phys. Rev. B 54 11169

    [37]

    Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188

    [38]

    Methfessel M, Paxton A T 1989 Phys. Rev. B 40 3616

    [39]

    Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pedersonm M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671

    [40]

    Liechtenstein A I, Anisimov V I, Zaanen J 1995 Phys. Rev. B 52 R5467

    [41]

    Cococcioni M, de Gironcoli S 2005 Phys. Rev. B 71 035105

    [42]

    Streltsov V A, Belokoneva E L, Tsirelson V G, Hansen N K 1993 Acta Crystallor. Sect. B: Struct. Sci. 49 147

    [43]

    Parlinski K, Li Z Q, Kawazoe Y 1997 Phys. Rev. Lett. 78 4063

    [44]

    King-Smith R D, Vanderbilt D 1993 Phys. Rev. B 47 1651

    [45]

    Paraguassu W, Freire P T, Lemos V, Lalam S M, Montoro L A, Rosolen J M 2005 J. Raman Spectrosc. 36 213

    [46]

    Burba C M, Frech R 2004 J. Electrochem. Soc. 151 A1032

    [47]

    Herzberg G 1975 Infrared and Raman Spectra of Polyatomic Molecules (New York: Van Nostrand)

  • [1]

    Zhong Z Y, Nie Z X, Du Y L, Ouyang C Y, Shi S Q, Lei M S 2009 Chin. Phys. B 18 2492

    [2]

    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

    [3]

    Huang X J 2004 Chin. Phys. 13 2158

    [4]

    Xu X G, Wei Y J, Meng X, Wang C Z, Huang Z F, Chen G 2004 Acta Phys. Sin. 53 210 (in Chinese) [徐晓光、 魏英进、 孟 醒、 王春忠、 黄祖飞、 陈 岗 2004 物理学报 53 210]

    [5]

    Li J, Yang C Z, Zhang X G, Zhang J, Xia B J 2009 Acta Phys. Sin. 58 6573 (in Chinese) [李 佳、 杨传铮、 张熙贵、 张 建、 夏保佳 2009 物理学报 58 6573]

    [6]

    Padhi A K, Nanjundaswamy K S, Goodenough J B 1997 J. Electrochem. Soc. 144 1188

    [7]

    Geller S, Durand J L 1960 Acta Crystallogr. 13 325

    [8]

    Huang H, Yin S C, Nazar L F 2001 Electrochem. Solid-State Lett. 4 A170

    [9]

    Chung S Y, Bloking J T, Chiang Y M 2002 Nat. Mater. 1 123

    [10]

    Takahashi M, Tobishima S, Takei K, Sakurai Y 2002 Solid State Ionics 148 283

    [11]

    Xu Y N, Chung S Y, Bloking J T, Chiang Y M, Ching W Y 2004 Electrochem. Solid State Lett. 7 A131

    [12]

    Delacourt C, Laffont L, Bouchet R, Wurm C, Leriche J B, Morcrette M, Tarascon J M, Masquelier C 2005 J. Electrochem. Soc. 152 A913

    [13]

    Maxisch T, Zhou F, Geder G 2006 Phys. Rev. B 73 104301

    [14]

    Ellis B, Perry L K, Ryan D H, Nazar L F 2006 J. Am. Chem. Soc. 128 11416

    [15]

    Shi S Q, Liu L J, Ouyang C Y, Wang D S, Wang Z X, Chen L Q, Huang X J 2003 Phys. Rev. B 68 195108

    [16]

    Chung S Y, Chiang Y M 2003 Electrochem. Solid-State Lett. 6 A278

    [17]

    Ravet N, Abouimrane A, Armand M 2003 Nat. Mater. 2 702

    [18]

    Herle P S, Ellis B, Coombs N, Nazar L F 2004 Nat. Mater. 3 147

    [19]

    Islam M S, Driscoll D J, Fisher C A J, Slater P R 2005 Chem. Mater. 17 5085

    [20]

    Prosini P P, Karewska M, Scaccia S, Wisniewski P, Pasquali M 2003 Electrochem. Acta 48 4205

    [21]

    Croce F, DEpifanio A, Haussoun J, Deptula A, Olczac A, Scrosati B 2005 Electrochem. Solid-State Lett. 5 A47

    [22]

    Ouyang C Y, Shi S Q, Wang Z X, Huang X J, Chen L Q 2004 Phys. Rev. B 69 104303

    [23]

    Ouyang C Y, Shi S Q, Wang Z X, Li H, Huang X J, Chen L Q 2004 J. Phys.: Condens. Matter 16 2265

    [24]

    Morgan D, van der Ven A, Geder G 2004 Electrochem. Solid-State Lett. 7 A30

    [25]

    Nishimura S I, Kobayashi G, Ohoyama K, Kanno R, Yashima M, Yamada A 2008 Nat. Mater. 7 707

    [26]

    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

    [27]

    Vaknin D, Zarestky J L, Miller L L, Rivera J P, Schmid H 2002 Phys. Rev. B 65 224414

    [28]

    Rousse G, Carvajal J R, Patoux S, Masquelier C 2003 Chem. Mater. 15 4082

    [29]

    Luo Z, Di N L, Kou Z Q, Cheng Z H, Liu L J, Chen L Q,

    [30]

    Liang G, Park K, Li J, Benson R E, Vaknin D, Markert J T, Croft M C 2008 Phys. Rev. B 77 064414

    [31]

    Tang P, Holzwarth N A W 2003 Phys. Rev. B 68 165107

    [32]

    Zhou F, Kang K, Maxisch T, Ceder G, Morgan D 2004 Solid State Commun. 132 181

    [33]

    Hunt A, Chiang W Y, Moewes A 2006 Phys. Rev. B 73 205120

    [34]

    Augustsson A, Zhuang G V, Butorin S M, Osorio-Guillen J M, Dong C L, Ahujia R, Chang C L, Ross P N, Nordgren J, Guo J H 2005 J. Chem. Phys. 123 184717

    [35]

    Blchl P E 1994 Phys. Rev. B 50 17953

    [36]

    Kresse G, Furthmǖller J 1996 Phys. Rev. B 54 11169

    [37]

    Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188

    [38]

    Methfessel M, Paxton A T 1989 Phys. Rev. B 40 3616

    [39]

    Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pedersonm M R, Singh D J, Fiolhais C 1992 Phys. Rev. B 46 6671

    [40]

    Liechtenstein A I, Anisimov V I, Zaanen J 1995 Phys. Rev. B 52 R5467

    [41]

    Cococcioni M, de Gironcoli S 2005 Phys. Rev. B 71 035105

    [42]

    Streltsov V A, Belokoneva E L, Tsirelson V G, Hansen N K 1993 Acta Crystallor. Sect. B: Struct. Sci. 49 147

    [43]

    Parlinski K, Li Z Q, Kawazoe Y 1997 Phys. Rev. Lett. 78 4063

    [44]

    King-Smith R D, Vanderbilt D 1993 Phys. Rev. B 47 1651

    [45]

    Paraguassu W, Freire P T, Lemos V, Lalam S M, Montoro L A, Rosolen J M 2005 J. Raman Spectrosc. 36 213

    [46]

    Burba C M, Frech R 2004 J. Electrochem. Soc. 151 A1032

    [47]

    Herzberg G 1975 Infrared and Raman Spectra of Polyatomic Molecules (New York: Van Nostrand)

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  • Received Date:  12 May 2010
  • Accepted Date:  13 June 2010
  • Published Online:  15 February 2011

A first principles study of the lattice dynamics property of LiFePO4

  • 1. Center for Optoelectronics Materials and Devices, Department of Physics, Zhejiang Science Technology University, Hangzhou 310018, China

Abstract: Lattice dynamical properties of LiFePO4 were studied using first principles density functional theory taking into account the on-site Coulomb interaction within the GGA+U scheme. The Born effective charge tensors, phonon frequencies at the Brillouin zone center and phonon dispersion curves were calculated and analyzed. The Born effective charge tensors exhibit anisotropy, which gives an indirect evidence for the one-dimensional Li migration tunnel along the [010]direction in LiFePO4, which has been proposed by other theoretical calculations and experimental observations. The calculated phonon frequencies at the Г point of the Brillouin zone agree well with the available experimental results.

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