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Based on density functional theory of the first-principle, the electronic structures of LiFexPO4 (x=0.0, 0.75, 1.0) are calculated. The calculated results show that Fe3d states restrained by crystalline field cannot contribute to free electrons even though Fe3d states cross the Fermi level. Meanwhile, Fe—O bond is beneficial to stabilize the alloy structure due to the p-d hybrid orbital. With lithium ion extraction, the enhanced covalent bonds appear. In LixFePO4 system, the strength of covalent bond is in the order of P—O>Fe—O>Li—O. LixFePO4 system displays brittleness of material characteristic, and the LixFePO4(x=1.0, 0.75) with lithium intercalation have stronger average bonding strength than that of FePO4.
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Keywords:
- lithium ion battery /
- LiFePO4 /
- electronic structure /
- elastic property
[1] Chihiro Yada, Yasutoshi Iriyama, Soon-Ki Jeong 2005 J. Power Sources 146 559
[2] Tarascon J M, Armand M 2001 Nature 414 360
[3] State Ionics 130 41
[4] Ouyang C Y, Shi S Q, Wang Z X, Huang X J, Chen L Q 2004 Phys. Rev. B 69 104303
[5] Shi S Q, Zhang H, Ke X Z, Ouyang C Y, Lei M S, Chen L Q 2009 Phys. Lett. A 373 4096
[6] Ouyang C Y, Shi S Q, Fang Q, Lei M S 2008 J. Power Sources 175 891
[7] 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
[8] Huang H, Yin S C, Nazar L F 2001 Electrochem. Solid-State Lett. 4 A170
[9] Ravet N, Chouinard Y, Armand M 2001 J. Power Sources 503 97
[10] Ouyang C Y, Wang D Y, Shi S Q, Wang Z X, Li H, Huang X J, Chen L Q 2006 Chin. Phys. Lett. 23 61
[11] 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
[12] Ouyang C Y, Shi S Q, Wang Z X, Li H, Huang X J, Chen L Q 2004 J. Phys.: Condens. Matter 16 2265
[13] Wang D Y, Li H, Shi S Q, Huang X J, Chen L Q 2005 Electrochim. Acta 50 2955
[14] Ceder G, Chiang Y M, Sadoway D R, Aydinol M K, Jang Y I, Huang B 1998 Nature 392 694
[15] Shi S Q, Ouyang C Y, Lei M S, Tang W H 2007 J. Power Sources 171 908
[16] Hu L Y, Xiong Z H, Ouyang C Y, Shi S Q, Ji Y H, Lei M S, Wang Z X, Li H, Huang X J, Chen L Q 2005 Phys. Rev. B 71 125433
[17] Ouyang C Y, Du Y L, Shi S Q, Lei M S 2009 Phys. Lett. A 373 2796
[18] Shi S Q, Wang D S, Meng S, Chen L Q, Huang X J 2003 Phys. Rev. B 67 115130
[19] Shi S Q, Ouyang C Y, Wang D S, Chen L Q, Huang X J 2003 Solid State Commun. 126 531
[20] Ouyang C Y, Shi S Q, Wang Z X, Huang X J, Chen L Q 2004 Solid State Commun. 130 501
[21] Ouyang C Y, Du Y L, Shi S Q, Lei M S 2009 Phys. Lett. A 373 2796
[22] Andersson A S, Kalska B, Hggstrm L, Thomas J O 2000 Solid
[23] Piana M, Arrabito M, Bodoardo S, D'Epifanio A, Satolli D, Croce F, Scrosati B 2002 Ionics 8 17
[24] Wang L L, Ma P H, Li F Q, Zhu G Q 2008 Chemistry 1 17 (in Chinese) [王连亮、 马培华、 李法强、 诸葛芹 2008 化学通报 1 17]
[25] Segall M D, Philip J D Lindan, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 Journal of Physics 14 2717
[26] Hou X H, Hu S J, Li W S, Ru Q, Yu H W, Huang Z W 2008 Chin. Phys. B 17 3422
[27] Hou X H, Hu S J, Li W S, Zhao L Z, Yu H W, Tan C L 2008 Acta Phys. Sin. 57 2374(in Chinese)[侯贤华、胡社军、李伟善、赵灵智、余洪文、谭春林 2008 物理学报 57 2374]
[28] Ormeci A, Chu F, Wills J M, Mitchell T E, Albers R C, Thoma D J, Chen S P 1996 Phys. Rev. B 54 12753
[29] Padhi A K, Nanjundaswamy K S, Goodenough J B 1997 J. Electrochem. Soc. 144 1188
[30] Fu C L, Wang X D, Ye Y, HO K M 1999 Intermetallics 7 179
[31] Yu C, Liu J Y, Lu H, Li P L, Chen J M 2007 Intermetallics 15 1471
[32] Andersson A S, Thomos J O 2001 J. Power Sources 97-98 498
[33] Anderson O L 1963 J. Phys. Chem. Solids 24 909
[34] Thomas Maxisch, Gerband Ceder 2006 Phys. Rev. B 73 174112
[35] Pugh S F 1954 Philos. Mag. 45 823
[36] Wang D, Wu X, Wang Z, Chen L 2005 J. Power Sources 140 125
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[1] Chihiro Yada, Yasutoshi Iriyama, Soon-Ki Jeong 2005 J. Power Sources 146 559
[2] Tarascon J M, Armand M 2001 Nature 414 360
[3] State Ionics 130 41
[4] Ouyang C Y, Shi S Q, Wang Z X, Huang X J, Chen L Q 2004 Phys. Rev. B 69 104303
[5] Shi S Q, Zhang H, Ke X Z, Ouyang C Y, Lei M S, Chen L Q 2009 Phys. Lett. A 373 4096
[6] Ouyang C Y, Shi S Q, Fang Q, Lei M S 2008 J. Power Sources 175 891
[7] 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
[8] Huang H, Yin S C, Nazar L F 2001 Electrochem. Solid-State Lett. 4 A170
[9] Ravet N, Chouinard Y, Armand M 2001 J. Power Sources 503 97
[10] Ouyang C Y, Wang D Y, Shi S Q, Wang Z X, Li H, Huang X J, Chen L Q 2006 Chin. Phys. Lett. 23 61
[11] 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
[12] Ouyang C Y, Shi S Q, Wang Z X, Li H, Huang X J, Chen L Q 2004 J. Phys.: Condens. Matter 16 2265
[13] Wang D Y, Li H, Shi S Q, Huang X J, Chen L Q 2005 Electrochim. Acta 50 2955
[14] Ceder G, Chiang Y M, Sadoway D R, Aydinol M K, Jang Y I, Huang B 1998 Nature 392 694
[15] Shi S Q, Ouyang C Y, Lei M S, Tang W H 2007 J. Power Sources 171 908
[16] Hu L Y, Xiong Z H, Ouyang C Y, Shi S Q, Ji Y H, Lei M S, Wang Z X, Li H, Huang X J, Chen L Q 2005 Phys. Rev. B 71 125433
[17] Ouyang C Y, Du Y L, Shi S Q, Lei M S 2009 Phys. Lett. A 373 2796
[18] Shi S Q, Wang D S, Meng S, Chen L Q, Huang X J 2003 Phys. Rev. B 67 115130
[19] Shi S Q, Ouyang C Y, Wang D S, Chen L Q, Huang X J 2003 Solid State Commun. 126 531
[20] Ouyang C Y, Shi S Q, Wang Z X, Huang X J, Chen L Q 2004 Solid State Commun. 130 501
[21] Ouyang C Y, Du Y L, Shi S Q, Lei M S 2009 Phys. Lett. A 373 2796
[22] Andersson A S, Kalska B, Hggstrm L, Thomas J O 2000 Solid
[23] Piana M, Arrabito M, Bodoardo S, D'Epifanio A, Satolli D, Croce F, Scrosati B 2002 Ionics 8 17
[24] Wang L L, Ma P H, Li F Q, Zhu G Q 2008 Chemistry 1 17 (in Chinese) [王连亮、 马培华、 李法强、 诸葛芹 2008 化学通报 1 17]
[25] Segall M D, Philip J D Lindan, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 Journal of Physics 14 2717
[26] Hou X H, Hu S J, Li W S, Ru Q, Yu H W, Huang Z W 2008 Chin. Phys. B 17 3422
[27] Hou X H, Hu S J, Li W S, Zhao L Z, Yu H W, Tan C L 2008 Acta Phys. Sin. 57 2374(in Chinese)[侯贤华、胡社军、李伟善、赵灵智、余洪文、谭春林 2008 物理学报 57 2374]
[28] Ormeci A, Chu F, Wills J M, Mitchell T E, Albers R C, Thoma D J, Chen S P 1996 Phys. Rev. B 54 12753
[29] Padhi A K, Nanjundaswamy K S, Goodenough J B 1997 J. Electrochem. Soc. 144 1188
[30] Fu C L, Wang X D, Ye Y, HO K M 1999 Intermetallics 7 179
[31] Yu C, Liu J Y, Lu H, Li P L, Chen J M 2007 Intermetallics 15 1471
[32] Andersson A S, Thomos J O 2001 J. Power Sources 97-98 498
[33] Anderson O L 1963 J. Phys. Chem. Solids 24 909
[34] Thomas Maxisch, Gerband Ceder 2006 Phys. Rev. B 73 174112
[35] Pugh S F 1954 Philos. Mag. 45 823
[36] Wang D, Wu X, Wang Z, Chen L 2005 J. Power Sources 140 125
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