A first principles study of the lattice dynamics property of LiFePO4

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

doi:10.7498/aps.60.028201

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.

Keywords:

Authors and contacts

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

References

[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)

Cited By

[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]	Yu Yue, Yang Heng-Yu, Zhou Wu-Xing, Ouyang Tao, Xie Guo-Feng. First-principles study of thermoelectric performance of monolayer Ge₂X₄S₂ (X = P, As). Acta Physica Sinica, 2023, 72(7): 077201. doi: 10.7498/aps.72.20222244
[2]	Lu Xin, Xie Meng-Lin, Liu Jing, Jin Wei, Li Chun, Georgios Lefkidis, Wolfgang Hübner. First-principles study of ultrafast spin dynamics in Fe_mB₂₀ (m = 1, 2) clusters. Acta Physica Sinica, 2021, 70(12): 127505. doi: 10.7498/aps.70.20210056
[3]	Zhong Shu-Lin, Qiu Jia-Hao, Luo Wen-Wei, Wu Mu-Sheng. First-principles study of properties of rare-earth-doped LiFePO₄. Acta Physica Sinica, 2021, 70(15): 158203. doi: 10.7498/aps.70.20210227
[4]	Yan Xiao-Tong, Hou Yu-Hua, Zheng Shou-Hong, Huang You-Lin, Tao Xiao-Ma. First-principles study of effects of Ga, Ge and As doping on electrochemical properties and electronic structure of Li₂CoSiO₄ serving as cathode material for Li-ion batteries. Acta Physica Sinica, 2019, 68(18): 187101. doi: 10.7498/aps.68.20190503
[5]	Zhao Yu-Na, Cong Hong-Lu, Cheng Shuang, Yu Na, Gao Tao, Ma Jun-Gang. First-principles study of lattice dynamical and thermodynamic properties of Li₂NH. Acta Physica Sinica, 2019, 68(13): 137102. doi: 10.7498/aps.68.20190139
[6]	Luo Ming-Hai, Li Ming-Kai, Zhu Jia-Kun, Huang Zhong-Bing, Yang Hui, He Yun-Bin. First-principles study on thermodynamic properties of CdxZn1-xO alloys. Acta Physica Sinica, 2016, 65(15): 157303. doi: 10.7498/aps.65.157303
[7]	Hu Cui-E, Zeng Zhao-Yi, Cai Ling-Cang. Dynamic stability of Zr under high pressure and high temperature. Acta Physica Sinica, 2015, 64(4): 046401. doi: 10.7498/aps.64.046401
[8]	Jiao Zhao-Yong, Guo Yong-Liang, Niu Yi-Jun, Zhang Xian-Zhou. The first principle study of electronic and optical properties of defect chalcopyrite XGa2S4 (X=Zn, Cd, Hg). Acta Physica Sinica, 2013, 62(7): 073101. doi: 10.7498/aps.62.073101
[9]	Dou Jun-Qing, Kang Xue-Ya, Tuerdi Wumair, Hua Ning, Han Ying. The first principles and experimental study on Mn-doped LiFePO4. Acta Physica Sinica, 2012, 61(8): 087101. doi: 10.7498/aps.61.087101
[10]	He Jie, Chen Jun, Wang Xiao-Zhong, Lin Li-Bin. The first principles study on mechanical propertiesof He doped grain boundary of Al. Acta Physica Sinica, 2011, 60(7): 077104. doi: 10.7498/aps.60.077104
[11]	Li Xue-Mei, Han Hui-Lei, He Guang-Pu. Lattice dynamical, dielectric and thermodynamic properties of LiNH2 from first principles. Acta Physica Sinica, 2011, 60(8): 087104. doi: 10.7498/aps.60.087104
[12]	Ru Qiang, Hu She-Jun, Zhao Ling-Zhi. First-principles study of the electronic structure and elastic property of Li x FePO4. Acta Physica Sinica, 2011, 60(3): 036301. doi: 10.7498/aps.60.036301
[13]	Gu Mu, Lin Ling, Liu Bo, Liu Xiao-Lin, Huang Shi-Ming, Ni Chen. Fist-principle calculation for electronic structure of M’-GdTaO4. Acta Physica Sinica, 2010, 59(4): 2836-2842. doi: 10.7498/aps.59.2836
[14]	Li Pei-Juan, Zhou Wei-Wei, Tang Yuan-Hao, Zhang Hua, Shi Si-Qi. Electronic structure，optical and lattice dynamical properties of CeO2：A first-principles study. Acta Physica Sinica, 2010, 59(5): 3426-3431. doi: 10.7498/aps.59.3426
[15]	Zhang Hua, Tang Yuan-Hao, Zhou Wei-Wei, Li Pei-Juan, Shi Si-Qi. Antisite defect of LiFePO4: A first-principles study. Acta Physica Sinica, 2010, 59(7): 5135-5140. doi: 10.7498/aps.59.5135
[16]	Huang Liang-Feng, Li Yan-Ling, Ni Mei-Yan, Wang Xian-Long, Zhang Guo-Ren, Zeng Zhi. Lattice dynamics of hydrogen-substituted graphene systems. Acta Physica Sinica, 2009, 58(13): 306-S312. doi: 10.7498/aps.58.306
[17]	Hu Fang, Ming Xing, Fan Hou-Gang, Chen Gang, Wang Chun-Zhong, Wei Ying-Jin, Huang Zu-Fei. First-principles study on the electronic structures of the ladder compound NaV2O4F. Acta Physica Sinica, 2009, 58(2): 1173-1178. doi: 10.7498/aps.58.1173
[18]	Wang Hui, Feng Min, Cao Xue-Wei, Wang Yu-Fang, Jin Qing-Hua, Ding Da-Tong, Lan Guo-Xiang. Lattice dynamics of single wall BC3 nanotubes. Acta Physica Sinica, 2008, 57(8): 5143-5150. doi: 10.7498/aps.57.5143
[19]	Miao Ren-De, Tian Miao, Huang Gui-Qin. The lattice dynamics of BaVS3 compound. Acta Physica Sinica, 2008, 57(6): 3709-3713. doi: 10.7498/aps.57.3709
[20]	Song Qing-Gong, Wang Yan-Feng, Song Qing-Long, Kang Jian-Hai, Chu Yong. First-principle study on the electronic structures of intercalation compound Ag1/4TiSe2. Acta Physica Sinica, 2008, 57(12): 7827-7832. doi: 10.7498/aps.57.7827

Catalog

Vol. 60, Issue 2 - 2011-01-20

Metrics

Abstract views: 9855
PDF Downloads: 1107
Cited By: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

Search

Article

留言板