First-principles investigation of Li ion diffusion in Li 2FeSiO4

Solid State Ionics

Volumn 247-248, Issue , 2013, Pages 8-14

  Araujo, Rafael B ^a,b,c   Scheicher, Ralph H ^b   De Almeida, J S ^a   Ferreira Da Silva, A ^a   Ahuja, Rajeev ^b,c  

^a FEDERAL UNIVERSITY OF BAHIA   (Brazil)

^b UPPSALA UNIVERSITY   (Sweden)

^c ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

Batteries; DFT; Lithium diffusion

Indexed keywords

DFT; ELECTROCHEMICAL PERFORMANCE; FIRST-PRINCIPLES INVESTIGATIONS; GENERALIZED GRADIENT APPROXIMATIONS; KOHN-SHAM HAMILTONIAN; LITHIUM DIFFUSION; MONOCLINIC CRYSTAL STRUCTURE; NUDGED ELASTIC BAND METHODS;

ACTIVATION ENERGY; DIFFUSION; METAL IONS; SOLAR CELLS;

LITHIUM;

EID: 84879564097     PISSN: 01672738     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ssi.2013.05.020     Document Type: Article

References (34)

1. A. Nytén, A. Abouimrane, M. Armand, T. Gustafsson, and J.O. Thomas Electrochem. Commun. 7 2005 156
2. A. Nytén, S. Kamali, L. Häggström, T. Gustafsson, and T.O. John J. Mater. Chem. 16 2006 2266
3. R. Dominko, M. Bele, M. Gaberscek, A. Meden, M. Remskar, and J. Jamnik J. Electrochem. Commun. 8 2006 217
4. Z.L. Gong, Y.X. Li, and Y. Yang Electrochem. Solid State Lett. 9 2006 A542
5. K. Zaghib, A.A. Salah, N. Ravet, A. Mauger, F. Gendron, and Julien J. Power. Sources 160 2006 1381
6. A. Nytén, M. Stjerndahl, R. Håkan, S. Hans, A. Michel, G. Torbjörn, E. Kristina, and O.T. John J. Mater. Chem. 16 2006 3483
7. R. Dominko, M. Bele, A. Kokalj, M. Gaberscek, and J. Jamnik J. Power. Sources 174 2007 457
8. Z.L. Gong, Y.X. Li, and Y. Yang J. Power. Sources 174 2007 524
9. Y.X. Li, Z.L. Gong, and Y. Yang J. Power. Sources 174 2007 528
10. V.V. Politaev, A.A. Petrenko, V.B. Nalbandyan, B.S. Medvedev, and E.S. Shvetsova J. Solid State Chem. 180 2007 1045
11. R. Dominko, D.E. Conte, D. Hanzel, M. Gaberscek, and J. Jamnik J. Power. Sources 178 2008 842
12. R. Dominko J. Power. Sources 184 2008 462
13. P. Larsson, R. Ahuja, A. Nytén, and T.O. Thomas Electrochem. Commun. 8 2006 797
14. M.E. Arroyo-de Dompablo, M. Armand, J.M. Tarascon, and U. Amador Electrochem. Commun. 8 2006 1292
15. S.Q. Wu, J.H. Zhang, Z.Z. Zhu, and Y. Yang Curr. Appl. Phys. 7 2007 611
16. M.E. Arroyo-de Dompablo, R. Dominko, G.M. Gallardo-Amores, L. Dupont, G. Mali, H. Ehrenberg, J. Jamnik, and E. Morán Chem. Mater. 20 2008 5574
17. M.E. Arroyo-de Dompablo, J.M. Gallardo-Amores, J. García- Martínez, E. Morán, J.M. Tarascon, and M. Armand Solid State Ionics 179 2008 1758
18. S.Q. Wu, Z.Z. Zhu, Y. Yang, and Z.F. Hou Comput. Mater. Sci. 44 2009 1243
19. S. Nishimura, S. Hayase, R. Kanno, M. Yashima, N. Nakayama, and A. Yamada J. Am. Chem. Soc. 130 2008 13212
20. Z. Guohua, L. Yanling, Y. Peng, L. Zhuang, X. Maohai, and L. Haiqing J. Phys. Chem. C 114 2010 3693
21. S. Dawei, A. Hyojun, and W. Guoxiu Appl. Phys. Lett. 99 2011 141909
22. G. Kresse, and J. Hafner Phys. Rev. B 47 1993 558
23. G. Kresse, and J. Hafner Phys. Rev. B 54 1996 11169
24. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais Phys. Rev. B 46 1992 6671
25. S.L. Dudarev, G.A. Botton, S.Y. Savrasov, C.J. Humphreys, and A.P. Sutton Phys. Rev. B 57 1998 1505
26. P.E. Blöchl, O. Jepsen, and O.K. Andersen Phys. Rev. B 49 1994 16223
27. H. Jonsson, G. Mills, and K.W. Jacobsen B.J. Berne, G. Ciccotti, D.F. Coker, Classical and Quantum Dynamics in Condensed Phased Simulations 1998 World Scientific River Edge, NJ 385
28. G. Henkelman, and H.J. Jonsson Chem. Phys. 113 2000 9978
29. I.A. Courtney, J.S. Tse, O. Mao, J. Hafner, and J.R. Dahn Phys. Rev. B 58 1998 15583
30. M.K. Aydinol, A.F. Kohan, G. Ceder, K. Cho, and J. Joannopoulos Phys. Rev. B 56 1997 1354
31. A. Liivat, and J.O. Thomas Solid State Ionics 192 2007 58 64
32. G.K.P. Dathar, D. Sheppard, K.J. Stevenson, and G. Henkelman Chem. Mater. 23 2011 4032 4037
33. G.H. Vineyard J. Phys. Chem. Solids 3 1957 121
34. K. Kang, D. Morgan, and G. Ceder Phys. Rev. B 79 2009 014305