Co K-edge XANES of LiCoO 2 and CoO 2 with a variety of structures by supercell density functional calculations with a core hole

Physical Review B - Condensed Matter and Materials Physics

Volumn 85, Issue 7, 2012, Pages

  Koyama, Yukinori ^a   Arai, Hajime ^a   Ogumi, Zempachi ^a   Tanaka, Isao ^a   Uchimoto, Yoshiharu ^a  

^a KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84857749180     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.85.075129     Document Type: Article

References (38)

1. B. Scrosati and J. Garche, J. Power Sources JPSODZ 0378-7753 10.1016/j.jpowsour.2009.11.048 195, 2419 (2010).
2. J. B. Goodenough and Y. Kim, Chem. Mater. CMATEX 0897-4756 10.1021/cm901452z 22, 587 (2010).
3. J.-M. Tarascon, Phil. Trans. R. Soc. A PTRMAD 1364-503X 10.1098/rsta.2010.0112 368, 3227 (2010).
4. I. Nakai, K. Takahashi, Y. Shiraishi, and T. Nakagome, J. Physique IV 7, 1243 (1997).
5. J. McBreen and M. Balasubramanian, J. Miner. Met. Mater. Soc. 10.1007/BF02822615 54, 25 (2002).
6. Y. Lee, H. Lim, S.-J. Kim, W.-J. Lee, and D.-H. Cho, Res. Chem. Intermed. RCINEE 0922-6168 10.1163/156856703322601799 29, 783 (2003).
7. L. Bertini, P. Ghigna, M. Scavini, and F. Cargnoni, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b212020h 5, 1451 (2003).
8. D. de Ligny, D. R. Neuville, L. Cormier, J. Roux, G. S. Henderson, G. Panczer, S. Shoval, A.-M. Flank, and P. Lagarde, J. Non-Crystalline Solids JNCSBJ 0022-3093 10.1016/j.jnoncrysol.2008.11.038 355, 1099 (2009).
9. I. Tanaka, T. Mizoguchi, and T. Yamamoto, J. Am. Ceram. Soc. JACTAW 0002-7820 10.1111/j.1551-2916.2005.00547.x 88, 2013 (2005). (Pubitemid 41568220)
10. I. Tanaka and T. Mizoguchi, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/21/10/104201 21, 104201 (2009).
11. W.-Y. Ching and P. Rulis, J. Phys. Condens. Matter. JCOMEL 0953-8984 10.1088/0953-8984/21/10/104202 21, 104202 (2009).
12. T. Mizoguchi, I. Tanaka, S.-P. Gao, and C. J. Pickard, J. Phys. Condens. Matter. JCOMEL 0953-8984 10.1088/0953-8984/21/10/104204 21, 104204 (2009).
13. A. Filipponi, A. DiCicco, and C. R. Natoli, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.52.15122 52, 15122 (1995).
14. J. J. Rehr and R. C. Albers, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.72.621 72, 621 (2000).
15. H. Ikeno, T. Mizoguchi, Y. Koyama, Z. Ogumi, Y. Uchimoto, and I. Tanaka, J. Phys. Chem. C 115, 11871 (2011).
16. J. Shirakawa, M. Nakayama, Y. Uchimoto, and M. Wakihara, Electrochem. Solid State Lett. ESLEF6 1099-0062 10.1149/1.2172469 9, A200 (2006). (Pubitemid 43278076)
17. K. Tatsumi, Y. Sasano, S. Muto, T. Yoshida, T. Sasaki, K. Horibuchi, Y. Takeuchi, and Y. Ukyo, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.78.045108 78, 045108 (2008).
18. A. Juhin, F. de Groot, G. Vankó, M. Calandra, and C. Brouder, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.115115 81, 115115 (2010).
19. C. Delmas, C. Fouassier, and P. Hagenmuller, Physica B PHBCDQ 0378-4363 10.1016/0378-4363(80)90214-4 99, 81 (1980).
20. R. J. Gummow, M. M. Thackeray, W. I. F. David, and S. Hull, Mater. Res. Bull. MRBUAC 0025-5408 10.1016/0025-5408(92)90062-5 27, 327 (1992).
21. M. Antaya, J. R. Dahn, J. S. Preston, E. Rossen, and J. N. Reimers, J. Electrochem. Soc. JESOAN 0013-4651 10.1149/1.2056123 140, 575 (1993).
22. R. J. Gummow, D. C. Liles, M. M. Thackeray, and W. I. F. David, Mater. Res. Bull. MRBUAC 0025-5408 10.1016/0025-5408(93)90098-X 28, 1177 (1993).
23. C. Delmas, J.-J. Braconnier, and P. Hagenmuller, Mater. Res. Bull. MRBUAC 0025-5408 10.1016/0025-5408(82)90192-1 17, 117 (1982).
24. J. M. Paulsen, J. R. Mueller-Neuhaus, and J. R. Dahn, J. Electrochem. Soc. JESOAN 0013-4651 10.1149/1.1393225 147, 508 (2000). (Pubitemid 30568467)
25. D. Carlier, I. Saadoune, L. Croguennec, M. Ménétrier, E. Suard, and C. Delmas, Solid State Ionics SSIOD3 0167-2738 10.1016/S0167-2738(01) 00982-1 144, 263 (2001). (Pubitemid 33039115)
26. S. Komaba, N. Yabuuchi, and Y. Kawamoto, Chem. Lett. CMLTAG 0366-7022 10.1246/cl.2009.954 38, 954 (2009).
27. R. Berthelot, D. Carlier, M. Pollet, J.-P. Doumerc, and C. Delmas, Electrochem. Solid State Lett. ESLEF6 1099-0062 10.1149/1.3204643 12, A207 (2009).
28. G. C. Mather, C. Dussarrat, J. Etourneau, and A. R. West, J. Mater. Chem. JMACEP 0959-9428 10.1039/b000817f 10, 2219 (2000).
29. M. Wang and A. Navrotsky, J. Solid State Chem. JSSCBI 0022-4596 10.1016/j.jssc.2005.01.028 178, 1230 (2005). (Pubitemid 40429255)
30. G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.54.11169 54, 11169 (1996).
31. P. E. Blöchl, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
32. G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.59.1758 59, 1758 (1999).
33. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2204597 124, 219906 (2006). (Pubitemid 43877849)
34. P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, and J. Luitz, WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz, Techn. Universität Wien, Austria, 2001).
35. E. Sjöstedt, L. Nordström, and D. J. Singh, Solid State Commun. 0038-1098 10.1016/S0038-1098(99)00577-3 114, 15 (2000). (Pubitemid 30558755)
36. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
37. O. Keski-Rahkonen and M. O. Krause, Atom. Data Nucl. Data Tables ADNDAT 0092-640X 10.1016/S0092-640X(74)80020-3 14, 139 (1974).
38. N. Yabuuchi, Y. Kawamoto, M. Yonemura, T. Ishigaki, A. Hoshikawa, T. Kamiyama, and S. Komaba, in The 15th International Meeting on Lithium Batteries, Montreal, Quebec, Canada, Jun. 27-Jul. 3, 2010, p. 618.