First-principles study of LiPON and related solid electrolytes

Physical Review B - Condensed Matter and Materials Physics

Volumn 81, Issue 18, 2010, Pages

  Du, Yaojun A ^a,b   Holzwarth, N A W ^a  

^a WAKE FOREST UNIVERSITY   (United States)

^b RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77955444735     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.184106     Document Type: Article

References (68)

1. N. J. Dudney, Interface 17 (3), 44 (2008).
2. J. B. Bates, N. J. Dudney, B. Neudecker, A. Ueda, and C. D. Evans, Solid State Ion. 135, 33 (2000). 10.1016/S0167-2738(00)00327-1 (Pubitemid 32028930)
3. X. Yu, J. B. Bates, J. G. E. Jellison, and F. X. Hart, J. Electrochem. Soc. 144, 524 (1997). 10.1149/1.1837443
4. B. Wang, B. C. Chakoumakos, B. C. Sales, B. S. Kwak, and J. B. Bates, J. Solid State Chem. 115, 313 (1995). 10.1006/jssc.1995.1140
5. J. B. Bates, N. J. Dudney, D. C. Lubben, G. R. Gruzalski, B. S. Kwak, X. Yu, and R. A. Zuhr, J. Power Sources 54, 58 (1995). 10.1016/0378-7753(94)02040-A
6. B. Wang, B. S. Kwak, B. C. Sales, and J. B. Bates, J. Non-Cryst. Solids 183, 297 (1995). 10.1016/0022-3093(94)00665-2
7. J. B. Bates, G. R. Gruzalski, N. J. Dudney, C. F. Luck, and X. Yu, Solid State Ion. 70-71, 619 (1994). 10.1016/0167-2738(94)90383-2
8. J. B. Bates, N. J. Dudney, G. R. Gruzalski, R. A. Zuhr, A. Choudhury, D. F. Luck, and J. D. Robertson, J. Power Sources 43, 103 (1993). 10.1016/0378-7753(93)80106-Y
9. J. B. Bates, N. J. Dudney, G. R. Gruzalski, R. A. Zuhr, A. Choudhury, D. F. Luck, and J. D. Robertson, Solid State Ion. 53-56, 647 (1992). 10.1016/0167-2738(92)90442-R
10. A. Patil, V. Patil, D. W. Shin, J.-W. Choi, D.-S. Paik, and S.-J. Yoon, Mater. Res. Bull. 43, 1913 (2008). 10.1016/j.materresbull.2007.08.031
11. Y. G. Kim and H. Wadley, J. Power Sources 187, 591 (2009). 10.1016/j.jpowsour.2008.11.070
12. F. Muñoz, A. Durán, L. Pascual, L. Montagne, B. Revel, and A. C. M. Rodrigues, Solid State Ion. 179, 574 (2008). 10.1016/j.ssi.2008.04.004
13. Y. Hamon, A. Douard, F. Sabary, C. Marcel, P. Vinatier, B. Pecquenard, and A. Levasseur, Solid State Ion. 177, 257 (2006). 10.1016/j.ssi.2005.10.021 (Pubitemid 43168286)
14. H. Y. Park, S. C. Ham, Y. C. Lim, K. G. Choi, K. C. Lee, G. B. Park, S.-R. L. H. P. Kim, and S. B. Cho, J. Electroceram. 17, 1023 (2006). 10.1007/s10832-006-8976-3
15. F. N. Rhines, Phase Diagrams in Metallurgy (McGraw-Hill, New York, 1956).
16. O. V. Yakubovich and V. S. Urusov, Crystallogr. Rep. 42, 261 (1997).
17. W. Schnick and J. Luecke, J. Solid State Chem. 87, 101 (1990). 10.1016/0022-4596(90)90070-E
18. A. Daidouh, M. L. Veiga, C. Pico, and M. Martinez-Ripoll, Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 53, 167 (1997). 10.1107/S0108270196011869
19. J. C. Guitel and I. Tordjman, Acta Cryst. B 32, 2960 (1976) 10.1107/S0567740876012569
20. E. V. Murashova and N. N. Chudinova, Crystallogr. Rep. 46, 942 (2001). 10.1134/1.1420823 (Pubitemid 33386301)
21. E. H. Arbib, B. Elouadi, J. P. Chaminade, and J. Darriet, J. Solid State Chem. 127, 350 (1996). 10.1006/jssc.1996.0393 (Pubitemid 126320661)
22. B. C. Bunker, D. R. Tallant, C. A. Balfe, R. J. Kirkpatrick, G. L. Turner, and M. R. Reidmeyer, J. Am. Ceram. Soc. 70, 675 (1987). 10.1111/j.1151-2916.1987.tb05738.x
23. R. Marchand, P. L'Haridon, and Y. Laurent, J. Solid State Chem. 43, 126 (1982). 10.1016/0022-4596(82)90221-3
24. S. Horstmann, E. Irran, and W. Schnick, Z. Anorg. Allg. Chem. 624, 620 (1998). 10.1002/(SICI)1521-3749(199804)624:4<620::AID-ZAAC620>3.0.CO;2-K
25. S. Horstmann, E. Irran, and W. Schnick, Z. Anorg. Allg. Chem. 624, 221 (1998). 10.1002/(SICI)1521-3749(199802)624:2<221::AID-ZAAC221>3.0.CO;2-#
26. K. Landskron, E. Irran, and W. Schnick, Chem.-Eur. J. 5, 2548 (1999). 10.1002/(SICI)1521-3765(19990903)5:9<2548::AID-CHEM2548>3.0.CO;2-W
27. Y. A. Du and N. A. W. Holzwarth, Phys. Rev. B 78, 174301 (2008). 10.1103/PhysRevB.78.174301
28. Y. A. Du and N. A. W. Holzwarth, Phys. Rev. B 76, 174302 (2007). 10.1103/PhysRevB.76.174302
29. Y. A. Du and N. A. W. Holzwarth, J. Electrochem. Soc. 154, A999 (2007). 10.1149/1.2772200 (Pubitemid 47501742)
30. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
31. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
32. P. Giannozzi, J. Phys.: Condens. Matter 21, 395502 (2009) 10.1088/0953-8984/21/39/395502
33. http://www.quantum-espresso.org.
34. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990) 10.1103/PhysRevB.41.7892
35. http://www.physics.rutgers.edu/~dhv/uspp/.
36. P. Tang, Ph.D. thesis, Wake Forest University, 2006.
37. P. Tang, N. A. W. Holzwarth, and Y. A. Du, Phys. Rev. B 76, 174118 (2007). 10.1103/PhysRevB.76.174118
38. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992). 10.1103/PhysRevB.45.13244
39. N. A. W. Holzwarth, A. R. Tackett, and G. E. Matthews, Comput. Phys. Commun. 135, 329 (2001) 10.1016/S0010-4655(00)00244-7
40. http://pwpaw.wfu.edu.
41. A. R. Tackett, N. A. W. Holzwarth, and G. E. Matthews, Comput. Phys. Commun. 135, 348 (2001) 10.1016/S0010-4655(00)00241-1
42. http://pwpaw.wfu.edu.
43. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50. 17953
44. M. Torrent, F. Jollet, F. Bottin, G. Zérah, and X. Gonze, Comput. Mater. Sci. 42, 337 (2008) 10.1016/j.commatsci.2007.07.020
45. http://www.abinit.org.
46. CRC Handbook of Chemistry and Physics, 90th ed., edited by, D. R. Lide, (CRC Press, Boca Raton/ Taylor & Francis, London, 2009).
47. W. A. Crichton, M. Mezouar, G. Monaco, and S. Falconi, Powder Diffr. 18, 155 (2003). 10.1154/1.1545115 (Pubitemid 36787638)
48. International Tables for Crystallography, Space-Group Symmetry Vol. A, 5th revised edition, edited by, T. Hahn, (Kluwer, Dordrecht, 2002).
49. L. Wang, T. Maxisch, and G. Ceder, Phys. Rev. B 73, 195107 (2006). 10.1103/PhysRevB.73.195107 (Pubitemid 43673534)
50. Database maintained at the National Institute of Standards and Techology (NIST) website (http://webbook.nist.gov/).
51. W. S. Holmes, Trans. Faraday Soc. 58, 1916 (1962). 10.1039/tf9625801916
52. Estimated from Δ H of hexagonal form and the transformation energy to the octahedral form given in Table 12.5 in N. N. Greenwood and A. Earnshaw, Chemistry of the Elements, 2nd ed. (Butterworth-Heinemann, Amsterdam, 1997).
53. F. Tessier and A. Navrotsky, Chem. Mater. 12, 148 (2000). 10.1021/cm990495v
54. X. Wu, F. R. Fronczek, and L. G. Butler, Inorg. Chem. 33, 1363 (1994). 10.1021/ic00085a025
55. M. Jansen and B. Lüer, Z. Kristallogr. 177, 149 (1986).
56. J. M. Léger, J. Haines, C. Chateau, G. Bocquillon, M. W. Schmidt, S. Hull, F. Gorelli, A. Le Sauze, and R. Marchand, Phys. Chem. Miner. 28, 388 (2001). 10.1007/s002690100161 (Pubitemid 32722712)
57. W. Schnick and J. Lücke, Z. Anorg. Allg. Chem. 588, 19 (1990). 10.1002/zaac.19905880103
58. B. K. Money and K. Hariharan, Appl. Phys. A 88, 647 (2007). 10.1007/s00339-007-4020-y (Pubitemid 47149839)
59. R. Marchand, W. Schnick, and N. Stock, Adv. Inorg. Chem. 50, 193 (2000). 10.1016/S0898-8838(00)50005-1
60. C. A. Coulson, Valence (Clarendon Press, Oxford, 1952), p. 106.
61. P. Kroll and W. Schnick, Chem.-Eur. J. 8, 3530 (2002). 10.1002/1521-3765(20020802)8:15<3530::AID-CHEM3530>3.0.CO;2-6
62. J. Dong, A. A. Kinkhabwala, and P. F. McMillan, Phys. Status Solidi B 241, 2319 (2004). 10.1002/pssb.200404937 (Pubitemid 39288402)
63. Y. M. Basalaev, A. V. Kosobutsky, and A. S. Poplavnoi, Semiconductors 43, 735 (2009).
64. W. Schnick, J. Lücke, and F. Krumeich, Chem. Mater. 8, 281 (1996). 10.1021/cm950385y
65. In Ref., we believe there is a small typo in the symmetry decomposition of the zone-center phonons. We believe the correct decomposition should read Γ o p t = 10 A g + 12 A u + 11 B g + 12 B u instead of Γ o p t = 10 A g + 10 A u + 11 B g + 14 B u.
66. A. Le Sauze and R. Marchand, J. Non-Cryst. Solids 263-264, 285 (2000). 10.1016/S0022-3093(99)00673-0 (Pubitemid 30573596)
67. M. R. Reidmeyer and D. E. Day, J. Non-Cryst. Solids 181, 201 (1995). 10.1016/S0022-3093(94)00511-7
68. F. Münoz, L. Pascual, A. Durdan, J. Rocherulle, and R. Marchand, Silic. Ind. 69, 105 (2004).