First principles study on electronic properties and occupancy sites of molybdenum doped into LiFePO 4

Solid State Communications

Volumn 152, Issue 16, 2012, Pages 1577-1580

  Wang, Yan ^a   Feng, Zhe Sheng ^a   Chen, Jin Ju ^a   Zhang, Chuan ^a   Jin, Xiong ^a   Hu, Jing ^a  

^a UNIVERSITY OF ELECTRONIC SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

A. Lithium ion battery; B. First principles calculation; D. Electronic properties; D. Formation energy

Indexed keywords

DENSITY OF STATE; ELECTRONIC CONDUCTIVITY; FE SITES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; FORMATION ENERGIES; IN-BAND; LIFEPO; LITHIUM IONS; LITHIUM-ION BATTERY; NARROW BAND GAP; PLANE-WAVE PSEUDOPOTENTIAL METHOD;

DENSITY FUNCTIONAL THEORY; DOPING (ADDITIVES); ENERGY GAP; LITHIUM ALLOYS; MOLYBDENUM;

ELECTRONIC PROPERTIES;

EID: 84863987787     PISSN: 00381098     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ssc.2012.05.018     Document Type: Article

References (31)

1. A.K. Padhi, K.S. Nanjundaswamy, and J.B. Goodenough J. Electrochem. Soc. 144 1997 1188 1194
2. K. Zaghib, A. Mauger, F. Gendron, and C.M. Julien Chem. Mater. 20 2008 462 469
3. M. Armand, and J.M. Tarascon Nature 451 2008 652 657
4. S.I. Nishimura, G. Kobayashi, K. Ohoyama, R. Kanno, M. Yashima, and A. Yamada Nat. Mater. 7 2008 707 711
5. S.W. Oh, S. Myung, S. Oh, K.H. Oh, K. Amine, B. Scrosati, and Y. Sun Adv. Mater. 22 2010 4842 4845
6. D. Choi, D. Wang, I. Bae, J. Xiao, Z. Nie, W. Wang, V.V. Viswanathan, Y.J. Lee, J. Zhang, G.L. Graff, Z. Yang, and J. Liu Nano Lett. 10 2010 2799 2805
7. Y. Ding, Y. Jiang, F. Xu, J. Yin, H. Ren, Q. Zhuo, Z. Long, and P. Zhang Electrochem. Commun. 12 2010 10 13
8. B. Kang, and G. Cedar Nature 458 2009 190 193
9. K.S. Park, S.B. Schougaard, and J.B. Goodenough Adv. Mater. 19 2007 848 851
10. W. Zhang J. Electrochem. Soc. 157 2010 A1040 A1046
11. M. Gaberscek, R. Dominko, and J. Jamnik Electrochem. Commun. 9 2007 2778 2783
12. N. Meetong, H. Huang, S. Speakman, W.C. Carter, and Y.M. Chiang Adv. Funct. Mater. 17 2007 1115 1123
13. L. Laffont, C. Delacourt, P. Gibot, M.Y. Wu, P. Kooyman, C. Masquelier, and J.M. Tarascon Chem. Mater. 18 2006 5520 5529
14. P. Gibot, M.C. Cabanas, L. Laffont, S. Levasseur, P. Carlach, S. Hamelet, J.M. Tarascon, and C. Masquelier Nat. Mater. 7 2008 741 747
15. S.Y. Chung, J.T. Bloking, and Y.M. Chiang Nat. Mater. 1 2002 123 128
16. M. Zhang, L.F. Jiao, H.T. Yuan, Y.M. Wang, J. Guo, and M. Zhao Solid State Ion. 177 2006 3309 3314
17. H.Y. Gao, L.F. Jiao, W.X. Peng, G. Liu, J.Q. Yang, and Q.Q. Zhao Electrochim. Acta. 56 2011 9961 9967
18. Z.L. Wang, S.R. Sun, D.G. Xia, W.S. Chu, S. Zhang, and Z.Y. Wu. J. Phys. Chem. C 112 2008 17450 17455
19. F. Wu, D. Jun, E.J. Kan, and Z.Y. Li Solid State Commun. 151 2011 1228 1230
20. M. Catti, and M. Montero-Campillo J. Power Sources 196 2011 3955 3961
21. J. Lee, W. Zhou, J.C. Idrobo, S.J. Pennycook, and S.T. Pantelides Phys. Rev. Lett. 107 2011 085507
22. K. Hoang, and M. Johannes Chem. Mater. 23 2011 3003 3013
23. L. Wang, F. Zhou, Y.S. Meng, and G. Ceder Phys. Rev. B 76 2007 165435
24. F. Zhou, M. Cococcioni, K. Kang, and G. Ceder Electrochem. Commun. 6 2004 1144 1148
25. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais Phys. Rev. B 42 1992 6671 6687
26. H. Zhang, Y.H. Tang, J.Q. Shen, X.G. Xin, L.X. Cui, L.J. Chen, C.Y. Ouyang, S.Q. Shi, and L.Q. Chen Appl. Phys. A 104 2011 529 537
27. C.Y. Ouyang, S.Q. Shi, Z.X. Wang, X.J. Huang, and L.Q. Chen Phys. Rev. B 69 2004 104303
28. C.J. Bradley, and A.P. Cracknell The Mathematical Theory of Symmetry in Solids: Representation Theory for Point Groups and Space Groups 1972 Clarendon Oxford
29. M. Lax Symmetry Principles in Solid State and Molecular Physics 1974 John Wisley and Sons USA
30. S.Q. Shi, C.Y. Ouyang, Z.H. Xiong, L.J. Liu, Z.X. Wang, and H. Li Phys. Rev. B 71 2005 144404
31. A. Yamada, S.C. Chung, and K. Hinokuma J. Electrochem. Soc. 148 2001 A224 A229