Enhanced conductivity at the interface of Li2O:B2O3 nanocomposites: Atomistic models

Physical Review Letters

Volumn 99, Issue 14, 2007, Pages

  Islam, Mazharul M ^a   Bredow, Thomas ^b   Indris, Sylvio ^c   Heitjans, Paul ^d  

^a UNIVERSITY OF SOUTH AUSTRALIA   (Australia)

^b UNIVERSITY OF BONN   (Germany)

^c STONY BROOK UNIVERSITY   (United States)

^d LEIBNIZ UNIVERSITY HANNOVER   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BORON; DIFFUSION; ELECTRIC CONDUCTIVITY; IONS; LITHIUM COMPOUNDS;

ATOMISTIC MODELS; DENSITY FUNCTIONAL LEVELS; FRENKELM DEFECTS; REDUCED DEFECT FORMATION ENERGIES;

NANOCOMPOSITES;

EID: 34948882687     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.99.145502     Document Type: Article

References (24)

1. S. Indris, P. Heitjans, H.E. Roman, and A. Bunde, Phys. Rev. Lett. 84, 2889 (2000). PRLTAO 0031-9007 10.1103/PhysRevLett.84.2889
2. S. Indris and P. Heitjans, J. Non-Cryst. Solids 307-310, 555 (2002). JNCSBJ 0022-3093 10.1016/S0022-3093(02)01486-2
3. P. Heitjans and S. Indris, J. Phys. Condens. Matter JCOMEL 0953-8984 15, R1257 (2003). 10.1088/0953-8984/15/30/202
4. M. Ulrich, A. Bunde, S. Indris, and P. Heitjans, Phys. Chem. Chem. Phys. 6, 3680 (2004). PPCPFQ 1463-9076 10.1039/b401895h
5. S. Indris, P. Heitjans, M. Ulrich, and A. Bunde, Z. Phys. Chem. ZPCFAX 0044-3336 219, 89 (2005).
6. M. Wilkening, S. Indris, and P. Heitjans, Phys. Chem. Chem. Phys. 5, 2225 (2003). PPCPFQ 1463-9076 10.1039/b300908d
7. P. Knauth, J. Electroceram. 5, 111 (2000). JOELFJ 1385-3449 10.1023/A:1009906101421
8. T. Bredow and A.R. Gerson, Phys. Rev. B PRBMDO 0163-1829 61, 5194 (2000). 10.1103/PhysRevB.61.5194
9. V.R. Saunders, CRYSTAL 2003 User's Manual (University of Torino, Torino, 2003);
10. In CRYSTAL the Bloch functions are linear combinations of atomic orbitals. A combination of a 6-1G basis for Li, an 8-411G basis for O and a 6-21G basis for B was used.
11. M.M. Islam, T. Bredow, and C. Minot, Chem. Phys. Lett. 418, 565 (2006). CHPLBC 0009-2614 10.1016/j.cplett.2005.11.037
12. M.M. Islam, T. Bredow, and C. Minot, J. Phys. Chem. B 110, 9413 (2006). JPCBFK 1520-6106 10.1021/jp0566764
13. M.M. Islam, T. Bredow, and C. Minot, J. Phys. Chem. B 110, 17518 (2006). JPCBFK 1520-6106 10.1021/jp061785j
14. A. Lichanot, M. Gelize, C. Larrieu, and C. Pisani, J. Phys. Chem. Solids 52, 1155 (1991). JPCSAW 0022-3697 10.1016/0022-3697(91)90049-6
15. A. De Vita, M.J. Gillan, J.S. Lin, M.C. Payne, I. Stich, and L.J. Clarke, Phys. Rev. Lett. 68, 3319 (1992). PRLTAO 0031-9007 10.1103/PhysRevLett.68.3319
16. A.V. Chadwick, K.W. Flack, J.H. Strange, and J. Harding, Solid State Ionics 28-30, 185 (1988). SSIOD3 0167-2738 10.1016/S0167-2738(88)80030-4
17. A. Feldhoff, C. Mendive, T. Bredow, and D. Bahnemann, Chem. Phys. Chem. 8, 805 (2007). CPCHFT 1439-4235 10.1002/cphc.200700084
18. C.R.A. Catlow, S.A. French, A.A. Sokol, M. Alfredsson, and S.T. Bromley, Faraday Discuss. FDISE6 0301-7249 124, 185 (2003). 10.1039/b211661h
19. D.C. Sayle, C.R.A. Catlow, J.H. Harding, M.J.F. Healy, S.A. Maicaneanu, S.C. Parker, B. Slater, and G.W. Watson, J. Mater. Chem. 10, 1315 (2000). JMACEP 0959-9428 10.1039/b001094o
20. CRC Handbook of Chemistry and Physics (CRC Press, Inc., Boca Raton, FL, 1991-1992), 72nd ed.
21. V.S. Yungman, Thermal Constants of Substances (Wiley, New York, 1999), Vol. 4.
22. M. Prencipe, A. Zupan, R. Dovesi, E. Aprà, and V.R. Saunders, Phys. Rev. B PRBMDO 0163-1829 51, 3391 (1995). 10.1103/PhysRevB.51.3391
23. R. Dovesi, C. Roetti, C. Freyria-Fava, and M. Prencipe, Chem. Phys. 156, 11 (1991). CMPHC2 0301-0104 10.1016/0301-0104(91)87032-Q
24. J.S. Binkley, J.A. Pople, and W.J. Hehre, J. Am. Chem. Soc. 102, 939 (1980). JACSAT 0002-7863 10.1021/ja00523a008