Antisite defect of LiFePO4: A first-principles study

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

doi:10.7498/aps.59.5135

Abstract

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.

Keywords:

Authors and contacts

1.
Department of Physics, Center for Optoelectronics Materials and Devices, Zhejiang Sci-Tech University, Hangzhou 310018, China

References

[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 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 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

Cited By

[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 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 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]	Zhang Qiao, Tan Wei, Ning Yong-Qi, Nie Guo-Zheng, Cai Meng-qiu, Wang Jun-Nian, Zhu Hui-Ping, Zhao Yu-Qing. Prediction of Magnetic Janus Materials Based on Machine Learning and First-Principles Calculations. Acta Physica Sinica, 2024, 73(23): 230201. doi: 10.7498/aps.73.20241278
[2]	Yang Hai-Lin, Chen Qi-Li, Gu Xing, Lin Ning. First-principles calculations of O-atom diffusion on fluorinated graphene. Acta Physica Sinica, 2023, 72(1): 016801. doi: 10.7498/aps.72.20221630
[3]	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
[4]	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
[5]	Yin Yuan, Li Ling, Yin Wan-Jian. Theoretical and computational study on defects of solar cell materials. Acta Physica Sinica, 2020, 69(17): 177101. doi: 10.7498/aps.69.20200656
[6]	Wang Yan, Cao Qian-Hui, Hu Cui-E, Zeng Zhao-Yi. First-principles calculations of high pressure phase transition of Ce-La-Th alloy. Acta Physica Sinica, 2019, 68(8): 086401. doi: 10.7498/aps.68.20182128
[7]	Hu Qian-Ku, Hou Yi-Ming, Wu Qing-Hua, Qin Shuang-Hong, Wang Li-Bo, Zhou Ai-Guo. Theoretical calculations of stabilities and properties of transition metal borocarbides TM₃B₃C and TM₄B₃C₂ compound. Acta Physica Sinica, 2019, 68(9): 096201. doi: 10.7498/aps.68.20190158
[8]	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
[9]	Bai Jing, Wang Xiao-Shu, Zu Qi-Rui, Zhao Xiang, Zuo Liang. Defect stabilities and magnetic properties of Ni-X-In (X= Mn, Fe and Co) alloys: a first-principle study. Acta Physica Sinica, 2016, 65(9): 096103. doi: 10.7498/aps.65.096103
[10]	Yuan Zhen-Kun, Xu Peng, Chen Shi-You. Computational prediction of lattice defects in multinary compound semiconductors as photovoltaic materials. Acta Physica Sinica, 2015, 64(18): 186102. doi: 10.7498/aps.64.186102
[11]	Zhang Zhao-Fu, Zhou Tie-Ge, Zuo Xu. First-principles calculations of h-BN monolayers by doping with oxygen and sulfur. Acta Physica Sinica, 2013, 62(8): 083102. doi: 10.7498/aps.62.083102
[12]	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
[13]	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
[14]	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
[15]	Xin Xiao-Gui, Chen Xiang, Zhou Jing-Jing, Shi Si-Qi. A first principles study of the lattice dynamics property of LiFePO4. Acta Physica Sinica, 2011, 60(2): 028201. doi: 10.7498/aps.60.028201
[16]	Tan Xing-Yi, Jin Ke-Xin, Chen Chang-Le, Zhou Chao-Chao. Electronic structure of YFe2B2by first-principles calculation. Acta Physica Sinica, 2010, 59(5): 3414-3417. doi: 10.7498/aps.59.3414
[17]	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
[18]	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
[19]	Liu Li-Hua, Zhang Ying, Lü Guang-Hong, Deng Sheng-Hua, Wang Tian-Min. First-principles study of the effects of Sr segregated on Al grain boundary. Acta Physica Sinica, 2008, 57(7): 4428-4433. doi: 10.7498/aps.57.4428
[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. 59, Issue 7 - 2010-04-05

Metrics

Abstract views: 8153
PDF Downloads: 827
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