First-principles modeling of lithium ordering in the LLTO (Li xla2/3-x/3TiO3) superionic conductor

Chemistry of Materials

Volumn 19, Issue 16, 2007, Pages 3963-3972

  Catti, Michele ^a  

^a UNIVERSITY OF MILANO BICOCCA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRIC POTENTIAL; IONIC CONDUCTION; PEROVSKITE;

ATOMIC ORBITALS; ELECTROSTATIC POTENTIALS; PEROVSKITE SUPERSTRUCTURES; QUANTUM MECHANICAL CALCULATIONS;

LITHIUM COMPOUNDS;

EID: 34547960746     PISSN: 08974756     EISSN: None     Source Type: Journal    
DOI: 10.1021/cm0709469     Document Type: Article

References (31)

1. Inaguma, Y.; Chen, L.; Itoh, M.; Nakamura, T.; Uchida, T.; Ikuta, H.; Wakihara, M. Solid State Commun. 1993, 86, 689.
2. Kawai, H.; Kuwano, J. J. Electrochem. Soc. 1994, 141, L78.
3. Inaguma, Y.; Katsumata, T.; Itoh, M.; Morii, Y. J. Solid State Chem. 2002, 166, 67.
4. Varez, A.; Inaguma, Y.; Fernández-Diaz, M. T.; Alonso, J. A.; Sanz, J. Chem. Mater. 2003, 15, 4637.
5. Sanz, J.; Alonso, J. A.; Varez, A.; Fernández-Diaz, M. T. J. Chem. Soc., Dalton Trans. 2002, 1406.
6. Sanz, J.; Varez, A.; Alonso, J. A.; Fernández-Diaz, M. T. J. Solid State Chem. 2004, 177, 1157.
7. Varez, A.; Fernández-Diaz, M. T.; Alonso, J. A.; Sanz., J. Chem. Mater. 2005, 17, 2404.
8. Yashima, M.; Itoh, M.; Inaguma, Y.; Morii, Y. J. Am. Chem. Soc. 2005, 127, 3491.
9. Rivera, A.; Sanz, J. Phys. Rev. B 2004, 70, 094301.
10. Varez, A.; Garcia-Alvarado, F.; Morán, E.; Alario-Franco, M. A. J. Solid State Chem. 1995, 118, 78.
11. Sommariva, M.; Catti, M. Chem. Mater. 2006, 18, 2411.
12. Catti, M.; Sommariva, M.; Ibberson, R. M. J. Mater. Chem. 2007, 17, 1300.
13. Fourquet, J. L.; Duroy, H.; Crosnier-Lopez, M. P. J. Solid State Chem. 1996, 127, 283.
14. Ruiz, A. I.; López, M. L.; Veiga, M. L.; Pico, C. J. Solid State Chem. 1999, 148, 329.
15. Alonso, J. A.; Sanz, J.; Santamaria, J.; León, C.; Varez, A.; Fernández-Diaz, M. T. Angew. Chem., Int. Ed. 2000, 39, 619.
16. Garcia-Martin, S.; Alario-Franco, M. A.; Ehrenberg, H.; Rodriguez-Carvajal, J.; Amador, U. Am. Chem. Soc. 2004, 126, 3587.
17. Inaguma, Y.; Katsumata, T.; Itoh, M.; Morii, Y.; Tsurui, T. Solid State Ionics 2006, 177, 3037.
18. Glazer, A. M. Acta Crystallogr., Sect. B 1972, 28, 3384.
19. Mazza, D.; Ronchetti, S.; Bohnké, O.; Duroy, H.; Fourquet, J. L. Solid State Ionics 2002, 149, 81.
20. Katsumata, T.; Inaguma, Y.; Itoh, M.; Kawamura, K. Chem. Mater. 2002, 14, 3930.
21. Maruyama, Y.; Ogawa, H.; Kamimura, M.; Kobayashi, M. J. Phys. Soc. Jpn. 2006, 75, 064602.
22. Emery, J.; Bohnké, O.; Fourquet, J. L.; Buzaré, J. Y.; Florian, P.; Massiot, D. J. Phys.: Condens. Matter 2002, 14, 523.
23. Catti, M. Phys. Rev. B 2000, 61, 1795.
24. Ono, S.; Seki, Y.; Kashida, S.; Kobayashi, M. Solid State Ionics 2006, 177, 1145.
25. Dovesi, R.; Saunders, V.R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C.; Pascale, F.; Civalleri, B.; Doll, K.; Harrison, N. M.; Bush, I. J.; D'Arco, Ph.; Llunell, M. Crystal06: User's Manual; University of Torino, Italy, 2006; http://www.crystal.unito.it (accessed Sept 2006).
26. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
27. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
28. Towler, M.D. http://www.tcm.phy.cam.ac.uk/~mdt26/crystal.html (accessed Sept 2006).
29. http://www.crystal.unito.it (accessed Sept 2006).
30. Saunders, V. R.; Freyria-Fava, C.; Dovesi, R.; Salasco, L.; Roetti, C. Mol. Phys. 1992, 77, 629.
31. Saunders, V. R.; Freyria-Fava, C.; Dovesi, R.; Roetti, C. Comp. Phys. Commun. 1993, 84, 156.