LiFePO4 晶格动力学性质的第一性原理研究

忻晓桂; 陈香; 周晶晶; 施思齐

doi:10.7498/aps.60.028201

摘要

基于考虑了Fe-3d电子间的库仑作用U和交换作用J的GGA+U方案,应用第一性原理计算系统研究了LiFePO4的晶格动力学性质.我们计算并分析了玻恩有效电荷张量、布里渊区中心的声子频率和声子色散曲线.玻恩有效电荷张量显示各向异性,佐证了LiFePO4中锂离子沿一维通道[010]方向迁移的机理.布里渊区中心点声子频率的计算值和相应的实验结果符合得比较好.

关键词:

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:

作者及机构信息

1.
浙江理工大学物理系,光电材料与器件中心,杭州 310018

基金项目: 国家自然科学基金(批准号:50802089)、浙江省"钱江人才计划"(批准号:2007R10028)、教育部留学回国人员科研启动基金(批准号:[2008]890)和浙江省自然科学基金(批准号:Y4090280)资助的题课.

Authors and contacts

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

参考文献

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[36]	Kresse G, Furthmǖller J 1996 Phys. Rev. B 54 11169
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施引文献

[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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