Lithium oxide and superionic behaviour - A study using potentials from periodic AB initio calculations

Journal of Physics and Chemistry of Solids

Volumn 59, Issue 3, 1998, Pages 435-445

  Fracchia, R M ^a,c   Barrera, G D ^a,c   Allan, N L ^a   Barron, T H K ^a   Mackrodt, W C ^b  

^a UNIVERSITY OF BRISTOL   (United Kingdom)

^b UNIVERSITY OF ST ANDREWS   (United Kingdom)

^c UNIVERSIDAD DE BUENOS AIRES   (Argentina)

Author keywords

C. Ab initio calculations; D. Anharmonicity; D. Lattice dynamics; D. Phase transitions; D. Phonons

Indexed keywords

ELECTRIC POTENTIAL; LATTICE VIBRATIONS; MOLECULAR DYNAMICS; PHASE TRANSITIONS; PHONONS;

HARTREE-FOCK THEORY; LATTICE STATICS; LITHIUM OXIDE; SUPERIONIC BEHAVIOR;

LITHIUM COMPOUNDS;

EID: 0032021228     PISSN: 00223697     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-3697(97)00208-4     Document Type: Article

References (41)

1. For example, Gillan, M.J., J. Chem. Soc., Faraday Trans. II, 1989, 85, 521; Mehl, M.J., Osburn, J.E., Papaconstantopoulos, D.A. and Klein, B.M., Phys. Rev., 1990, B41, 10311.
2. For example, Gillan, M.J., J. Chem. Soc., Faraday Trans. II, 1989, 85, 521; Mehl, M.J., Osburn, J.E., Papaconstantopoulos, D.A. and Klein, B.M., Phys. Rev., 1990, B41, 10311.
3. Pisani, C., Dovesi, R. and Roetti, C., Hartree-Fock Ab Initio Treatment of Crystalline Systems, Springer-Verlag, Berlin, 1988.
4. Dovesi, R., Saunders, V.R. and Roetti, C., CRYSTAL 92 User Documentation, University of Torino and SERC Daresbury Laboratory, 1992.
5. For example, Ojamae, L., Hermansson, K., Dovesi, R., Roetti, C. and Saunders, V.R., J. Chem. Phys., 1994, 100, 2128; Catti, M., Pavese, A., Dovesi, R. and Saunders, V.R., Phys. Rev., 1993, B47, 9189; Orlando, R., Azavant, P., Towler, M.D., Dovesi, R. and Roetti, C., J. Phys. Condensed Matter, 1996, 8, 8573; Mackrodt, W.C., Harrison, N.M., Saunders, V.R., Allan, N.L. and Towler, M.D., Chem. Phys. Lett., 1996, 250, 66.
6. For example, Ojamae, L., Hermansson, K., Dovesi, R., Roetti, C. and Saunders, V.R., J. Chem. Phys., 1994, 100, 2128; Catti, M., Pavese, A., Dovesi, R. and Saunders, V.R., Phys. Rev., 1993, B47, 9189; Orlando, R., Azavant, P., Towler, M.D., Dovesi, R. and Roetti, C., J. Phys. Condensed Matter, 1996, 8, 8573; Mackrodt, W.C., Harrison, N.M., Saunders, V.R., Allan, N.L. and Towler, M.D., Chem. Phys. Lett., 1996, 250, 66.
7. For example, Ojamae, L., Hermansson, K., Dovesi, R., Roetti, C. and Saunders, V.R., J. Chem. Phys., 1994, 100, 2128; Catti, M., Pavese, A., Dovesi, R. and Saunders, V.R., Phys. Rev., 1993, B47, 9189; Orlando, R., Azavant, P., Towler, M.D., Dovesi, R. and Roetti, C., J. Phys. Condensed Matter, 1996, 8, 8573; Mackrodt, W.C., Harrison, N.M., Saunders, V.R., Allan, N.L. and Towler, M.D., Chem. Phys. Lett., 1996, 250, 66.
8. For example, Ojamae, L., Hermansson, K., Dovesi, R., Roetti, C. and Saunders, V.R., J. Chem. Phys., 1994, 100, 2128; Catti, M., Pavese, A., Dovesi, R. and Saunders, V.R., Phys. Rev., 1993, B47, 9189; Orlando, R., Azavant, P., Towler, M.D., Dovesi, R. and Roetti, C., J. Phys. Condensed Matter, 1996, 8, 8573; Mackrodt, W.C., Harrison, N.M., Saunders, V.R., Allan, N.L. and Towler, M.D., Chem. Phys. Lett., 1996, 250, 66.
9. For a brief review, see Allan, N.L. and Mackrodt, W.C., Phil. Mag., 1994, B69, 871.
10. Gale, J.D., Catlow, C.R.A. and Mackrodt, W.C., Modelling Simul. Mater. Sci. Eng., 1992, 1, 73.
11. Noda, K., Ishii, Y., Ohno, H., Watanabe, H. and Matsui, H., Adv. Ceram., 1989, 25, 155.
12. Tone, T., Fujisawa, N. and Seki, Y., Nucl. Tech./Fus., 1983, 4, 573.
13. Akiyama, M., Ando, K. and Oishi, Y., Solid State Ionics, 1981, 3-4, 469.
14. Farley, T.W.D., Hayes, W., Hull, S., Ward, R., Hutchings, M.T. and Alba, M., Solid State Ionics, 1988, 28-30, 189.
15. Chadwick, A.V., Flack, K.W., Strange, J.H. and Harding, J.H., Solid State Ionics, 1988, 28-30, 185.
16. Strange, J.H., Rageb, S.M., Chadwick, A.V., Flack, K.W. and Harding, J.H., J. Chem. Soc., Farad. Trans., 1990, 86, 1239; Flack, K.W., Ph.D thesis, University of Kent, 1990.
17. Farley, T.W.D., Hayes, W., Hull, S., Hutchings, M.T. and Vrtis, M., J. Phys: Condens. Matter, 1991, 3, 4761.
18. Jacobs, P.W.M. and Vernon, M.L., J. Chem. Soc., Farad. Trans, 1993 86, 1233.
19. De Vita, M.L., Manassidis, Y., Lin, J.S. and Gillan, M.J., Europhys. Lett., 1992, 19, 605.
20. Gavartin, J.L., Catlow, C.R.A., Shluger, A.L., Varaksin, A.N. and Kolmogorov, Yu.N., Modelling Simul. Mater. Sci. Eng., 1992, 1, 29.
21. Gavartin, J.L., Catlow, C.R.A., Shluger, A.L., Jacobs, P.W.M. and Rycerz, Z.A., Rad. Eff. Def. Sol., 1995, 133.
22. Gavartin, J.L., Shluger, A.L. and Catlow, C.R.A., J. Phys.: Condens. Matter, 1993, 5, 7397.
23. Dovesi, R., Roetti, C., Freyria-Fava, C., Prencipe, M. and Saunders, V.R., Chem. Phys., 1991, 156, 11.
24. McCarthy, M.I. and Harrison, N.M., Phys. Rev., 1994, B49, 8574.
25. Allan, N.L., Mackrodt, W.C. and Rimmington, S., Abstracts of the International Conference on Defects in Insulating Crystals, University of Parma, August 1988, University of Parma, 1988; Mackrodt, W.C., J. Mol. Liq., 1988, 39, 121.
26. Allan, N.L., Mackrodt, W.C. and Rimmington, S., Abstracts of the International Conference on Defects in Insulating Crystals, University of Parma, August 1988, University of Parma, 1988; Mackrodt, W.C., J. Mol. Liq., 1988, 39, 121.
27. Bush, T.S., Gale, J.D., Catlow, C.R.A. and Battle, P.D., J. Mat. Chem., 1994, 4, 831.
28. Cooper, D.L., Thorsteinsson, T., Raimondi, M. and Gerratt, J., Phil. Mag., 1996, B73, 175.
29. Chadi, D.J. and Cohen, M.L., Phys. Rev., 1973, B8, 5747.
30. Venkataraman, G., Feldkemp, L.A. and Sahni, V.C., Dynamics of Perfect Crystals, MIT Press, Cambridge, 1975.
31. Melchionna, S., Ciccotti, G. and Hulian, B.L., Molec. Phys., 1993, 78, 533.
32. Kurasawa, T., Takahashi, T., Noda, K., Takeshita, H., Nasu, S. and Watanabe, H., J. Nucl. Mat., 1982, 107, 107.
33. Hull, S., Farley, T.W.D., Hayes, W. and Hutchings, M.T., J. Nucl. Mat., 1988, 160, 125.
34. Fincham, D., Mackrodt, W.C. and Mitchell, P.J., J. Phys. C: Condens. Matter, 1994, 6, 393.
35. Roberts, R.B. and White, G.K., J. Phys. C: Solid State Phys., 1986, 19, 7167.
36. Liu, Y.Y., Billone, M.C., Fischer, A.K., Tan, S.W. and Clemmer, R.G., J. Fus. Tech., 1985, 8, 1970.
37. For example, Gillan, M.J. and Richardson, D.D., J. Phys. C: Solid State Phys., 1979, 12, L61; Walker, J.R. (ch. 5), Dixon, M. and Gillan, M.J. (ch. 18) in Computer Simulation of Solids, ed. C.R.A. Catlow and W.C. Mackrodt, Lecture Notes in Physics, Vol. 166, Springer-Verlag, Berlin, 1982.
38. For example, Gillan, M.J. and Richardson, D.D., J. Phys. C: Solid State Phys., 1979, 12, L61; Walker, J.R. (ch. 5), Dixon, M. and Gillan, M.J. (ch. 18) in Computer Simulation of Solids, ed. C.R.A. Catlow and W.C. Mackrodt, Lecture Notes in Physics, Vol. 166, Springer-Verlag, Berlin, 1982.
39. Oishi, Y., Kamei, Y., Akiyama, M. and Yanagi, T., J. Nucl. Mater., 1979, 87, 341.
40. Akiyama, M., Ando, K. and Oishi, Y., Solid State Ionics, 1981, 3/4, 469.
41. For example, Payne, M.C., Teter M.P., Allan, D.C., Arias, T.A. and Joannopoulos, J.D., Rev. Mod. Phys. 1992, 64, 1045.