Ground-state phase diagram of NaxCoO2: Correlation of Na ordering with CoO2 stacking sequences

Journal of Physics Condensed Matter

Volumn 21, Issue 3, 2009, Pages

  Wang, Yanli ^a   Ding, Yi ^a   Ni, Jun ^a  

^a TSINGHUA UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

FIRST-PRINCIPLES APPROACHES; GROUND-STATE PHASE DIAGRAMS; INFINITE SERIES; MONTE CARLO; NA CONCENTRATIONS; STACKING SEQUENCES;

GROUND STATE; PHASE DIAGRAMS;

COBALT COMPOUNDS;

EID: 63749107984     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/21/3/035401     Document Type: Article

References (42)

1. Takada K, Sakurai H, Takayama-Muromachi E, Izumi F, Dilanian R A and Sasaki T 2003 Nature 422 53
2. Foo M L, Wang Y Y, Watauchi S, Zandbergen H W, He T, Cava R J and Ong N P 2004 Phys. Rev. Lett. 92 247001
3. Zhang P H, Luo W D, Crespi V H, Cohen M L and Louie S G 2004 Phys. Rev. B 70 085108
4. Fouassier C, Matejka G, Reau J M and Hagenmuller P 1973 J. Solid State Chem. 6 532
5. Luo J L, Wang N L, Liu G T, Wu D, Jing X N, Hu F and Xiang T 2004 Phys. Rev. Lett. 93 187203
6. Huang Q, Foo M L, Lynn J W, Zandbergen H W, Lawes G, Wang Y Y, Toby B H, Ramirez A P, Ong N P and Cava R J 2004 J. Phys.: Condens. Matter 16 5803
7. Zandbergen H W, Foo M L, Xu Q, Kumar V and Cava R J 2004 Phys. Rev. B 70 024101
8. Wang Y L and Ni J 2007 Phys. Rev. B 76 094101
9. Roger M, Morris D J P, Tennant D A, Gutmann M J, Goff J P, Hoffmann J-U, Feyerherm R, Dudzik E, Prabhakaran D, Boothroyd A T, Shannon N, Lake B and Deen P P 2007 Nature 445 631
10. Viciu L, Bos J W G, Zandbergen H W, Huang Q, Foo M L, Ishiwata S, Ramirez A P, Lee M, Ong N P and Cava R J 2006 Phys. Rev. B 73 174104
11. Takada K, Sakurai H, Muromachi E T, Izumi F, Dilanian R A and Sasaki T 2004 Adv. Mater. 16 1901
12. Barabash S V, Blum V, Müller S and Zunger A 2006 Phys. Rev. B 74 035108
13. Osorio-Guillsén J, Zhao Y J, Barabash S V and Zunger A 2006 Phys. Rev. B 74 035305
14. Ceder G 1998 Curr. Opin. Solid State Mater. Sci. 3 533
15. Kresse G and Furthmuller J 1996 Comput. Mater. Sci. 6 15
16. Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169
17. Blochl P E 1994 Phys. Rev. B 50 17953
18. Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
19. Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J and Fiolhais C 1992 Phys. Rev. B 46 6671
20. Newman M E J and Barkema G T 1999 Monte Carlo Methods in Statistical Physics (Oxford: Oxford University Press)
21. Balsys R J and Davis R L 1996 Solid State Ion. 93 279
22. Geck J, Zimmermann M v, Berger H, Borisenko S V, Eschrig H, Koepernik K, Knupfer M and Büchner B 2006 Phys. Rev. Lett. 97 106403
23. Meng Y S, Van der Ven A, Chan M K Y and Ceder G 2005 Phys. Rev. B 72 172103
24. Zarkevich N A and Johnson D D 2004 Phys. Rev. Lett. 92 255702
25. Blum V and Zunger A 2004 Phys. Rev. B 70 155108
26. Karl G 1973 Phys. Rev. B 7 2050
27. Yang X B and Ni J 2003 Phys. Rev. B 67 195403
28. Kud T and Katsura S 1976 Prog. Theor. Phys. 56 435
29. Ceder G and Van der Ven A 1999 Electrochim. Acta 45 131
30. Yang H X, Xia Y, Shi Y G, Tian H F, Xiao R J, Liu X, Liu Y L and Li J Q 2006 Phys. Rev. B 74 094301
31. Geck J, Zimmermann M v, Berger H, Borisenko S V, Eschrig H, Koepernik K, Knupfer M and Büchner B 2006 Phys. Rev. Lett. 97 106403
32. Kanamori J 1984 J. Phys. Soc. Japan 53 250
33. Motohashi T, Katsumata Y, Ono T, Kanno R, Karppinen M and Yamauchi H 2007 Chem. Mater. 19 5063
34. Venkatraman S and Manthiram A 2002 Chem. Mater. 14 3907
35. Ono Y, Ishikawa R, Miyazaki Y, Ishii Y, Morii Y and Kajitani T 2002 J. Solid State Chem. 166 178
36. Tournadre F, Croguennec L, Saadoune I, Carlier D, Shao-Horn Y, Willmann P and Delmas C 2004 J. Solid State Chem. 177 2790
37. Tournadre F, Croguennec L, Saadoune I, Carlier D, Shao-Horn Y, Willmann P and Delmas C 2004 J. Solid State Chem. 177 2803
38. Takada K, Osada M, Izumi F, Sakurai H, Takayama-Muromachi E and Sasaki T 2005 Chem. Mater. 17 2034
39. Wang M J, Navrotsky A, Venkatraman S and Manthiram A 2005 J. Electrochem. Soc. 152 82
40. Carlier D, Saadoune I, Croguennec L, Menetrier M, Suard E and Delmas C 2001 Solid State Ion. 144 263
41. Van der Ven A, Aydinol M K, Ceder G, Kresse G and Hafner J 1998 Phys. Rev. B 58 2975
42. Pathria R K 1996 Statistical Mechanics 2nd edn (Oxford: Butterworth-Heinemann) p320