Effect of Co on the magnetism and phase stability of lithiated manganese oxides

Bulletin of Materials Science

Volumn 26, Issue 1, 2003, Pages 147-150

  Prasad, R ^a   Benedek, R ^b   Thackeray, M M ^b  

^a INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

^b ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

Co alloying; First principles calculations; Lithiated manganese oxides; Phase stability; VASP

Indexed keywords

ALLOYING; APPROXIMATION THEORY; COBALT; MAGNETISM;

FIRST PRINCIPLE CALCULATIONS; GENERALIZED GRADIENT APPROXIMATION; LITHIATED MANGANESES OXIDES; LOCAL SPIN DENSITY APPROXIMATION; PHASE STABILITY; SPIN CONFIGURATIONS; SPIN POLARIZATION; ULTRASOFT PSEUDOPOTENTIAL METHOD; VIENNA AB INITIO SIMULATION PACKAGE;

MAGNESIA;

EID: 0037288397     PISSN: 02504707     EISSN: None     Source Type: Journal    
DOI: 10.1007/BF02712803     Document Type: Article

References (27)

1. Armstrong A R and Bruce P G 1996 Nature (London) 381 499
2. Armstrong A R, Gitzendanner R, Robertson A D and Bruce P G 1998 Chem. Commun. 17 1833
3. Aydinol M K, Kohan A F, Ceder G, Cho K and Joannopoulos J 1997 Phys. Rev. B56 1354
4. Bengone O, Alouani M, Blöchl P and Hugel J 2000 Phys. Rev. B62 16392
5. Capitaine F, Gravereau P and Delmas C 1996 Solid State Ionics 89 197
6. Dittrich G and Hoppe R 1969 Anorg. Allg. Chem. 368 262
7. Greedan J E, Raju N P and Davidson I J 1997 J. Solid State Chem. 128 209
8. Greedan J E, Raju N P, Wills A S, Morin C, Shaw S and Reimers J N 1998 Chem. Mater. 10 3058
9. Jang Y I, Chou F C and Chiang Y M 1999 J. Phys. Chem. Solids 60 1763
10. Kresse G and Furthmüller J 1996a Comput. Mater. Sci. 6 15
11. Kresse G and Furthmüller J 1996b Phys. Rev. B54 11169
12. Macrodt W C and Williamson E A 1998 Philos. Mag. B77 1077
13. Marianetti C A, Morgan D and Ceder G 2001 Phys. Rev. B63 2224304
14. Mishra S K and Ceder G 1999 Phys. Rev. B59 6120
15. Massidda S, Continenza A, Posternak M and Baldereschi A 1997 Phys. Rev. B55 13494
16. Park J H, Cheong S W and Chen C T 1997 Phys. Rev. B55 11072
17. Perdew J P and Wang Y 1992 Phys. Rev. B45 13244
18. Prasad R, Benedek R, Thackeray M M, Wills J M and Yang L H 1999 Mater. Res. Soc. Symp. Proc. 548 137
19. Reed J, Ceder G and Van Der Ven A 2001 Electrochem. Solid State Lett. 4 A78
20. Rodriguez-Carvajal J, Rousse G, Masquelier C and Hervieu M 1998 Phys. Rev. Lett. 81 4660
21. Singh D J 1997 Phys. Rev. B55 309
22. Tabuchi M, Ado K, Kobayashi H, Kageyama H, Masquelier C, Kondo A and Kanno R 1998 J. Electrochem. Soc. 145 L49
23. Tarascom J M and Armand M 2001 Nature 414 359
24. Thackeray M M 1999 ITE Battery Letters 1 21
25. Wills J M, unpublished
26. Wills A S, Raju N P and Greedan J E 1999a Chem. Mater. 11 1510
27. Wills A S, Raju N P, Morin C and Greedan J E 1999b Chem. Mater. 11 1936