Effect of Co on the magnetism and phase stability of lithiated manganese oxides
Source abstract
Abstract
We present first-principles calculations of the relative energies of various phases of lithiated manganese oxides with and without Co. We use the ultrasoft pseudopotential method as implemented in the Vienna ab initio simulation package (VASP). The calculations employ the local spin density approximation (LSDA) as well as the generalized gradient approximation (GGA). We consider monoclinic and rhombohedral structures in paramagnetic, ferromagnetic and antiferromagnetic (AF3) spin configurations. Spin-polarization significantly lowers the total energy in all cases. The effect of Co on the stability of these phases is discussed.
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Research context
OpenAlex topics: Magnetic and transport properties of perovskites and related materials · Multiferroics and related materials · Advanced Condensed Matter Physics
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (27)
Show source-provided references
1. Armstrong A R and Bruce P G 1996Nature (London) 381 49910.1038/381499a0 ↗
2. Armstrong A R, Gitzendanner R, Robertson A D and Bruce P G 1998Chem. Commun. 17 183310.1039/a803741h ↗
3. Aydinol M K, Kohan A F, Ceder G, Cho K and Joannopoulos J 1997Phys. Rev. B56 135410.1103/PhysRevB.56.1354 ↗
4. Bengone O, Alouani M, Blöchl P and Hugel J 2000Phys. Rev. B62 1639210.1103/PhysRevB.62.16392 ↗
5. Capitaine F, Gravereau P and Delmas C 1996Solid State Ionics 89 19710.1016/0167-2738(96)00369-4 ↗
6. Dittrich G and Hoppe R 1969Anorg. Allg. Chem. 368 26210.1002/zaac.19693680507 ↗
7. Greedan J E, Raju N P and Davidson I J 1997J. Solid State Chem. 128 20910.1006/jssc.1996.7189 ↗
8. Greedan J E, Raju N P, Wills A S, Morin C, Shaw S and Reimers J N 1998Chem. Mater. 10 305810.1021/cm9801789 ↗
9. Jang Y I, Chou F C and Chiang Y M 1999J. Phys. Chem. Solids 60 176310.1016/S0022-3697(99)00241-3 ↗
10. Kresse G and Furthmüller J 1996aComput. Mater. Sci. 6 1510.1016/0927-0256(96)00008-0 ↗
11. Kresse G and Furthmüller J 1996bPhys. Rev. B54 11169
12. Mackrodt W C and Williamson E A 1998Philos. Mag. B77 107710.1080/13642819808206406 ↗
13. Marianetti C A, Morgan D and Ceder G 2001Phys. Rev. B63 2224304
14. Mishra S K and Ceder G 1999Phys. Rev. B59 612010.1103/PhysRevB.59.6120 ↗
15. Massidda S, Continenza A, Posternak M and Baldereschi A 1997Phys. Rev. B55 1349410.1103/PhysRevB.55.13494 ↗
16. Park J H, Cheong S W and Chen C T 1997Phys. Rev. B55 1107210.1103/PhysRevB.55.11072 ↗
17. Perdew J P and Wang Y 1992Phys. Rev. B45 1324410.1103/PhysRevB.45.13244 ↗
18. Prasad R, Benedek R, Thackeray M M, Wills J M and Yang L H 1999Mater. Res. Soc. Symp. Proc. 548 13710.1557/PROC-548-137 ↗
19. Reed J, Ceder G and Van Der Ven A 2001Electrochem. Solid State Lett. 4 A7810.1149/1.1368896 ↗
20. Rodriguez-Carvajal J, Rousse G, Masquelier C and Hervieu M 1998Phys. Rev. Lett. 81 466010.1103/PhysRevLett.81.4660 ↗
21. Singh D J 1997Phys. Rev. B55 30910.1103/PhysRevB.55.309 ↗
22. Tabuchi M, Ado K, Kobayashi H, Kageyama H, Masquelier C, Kondo A and Kanno R 1998J. Electrochem. Soc. 145 L4910.1149/1.1838411 ↗
23. Tarascon J M and Armand M 2001Nature 414 35910.1038/35104644 ↗
24. Thackeray M M 1999ITE Battery Letters 1 21
25. Wills J M, unpublished
26. Wills A S, Raju N P and Greedan J E 1999aChem. Mater. 11 151010.1021/cm981041l ↗
27. Wills A S, Raju N P, Morin C and Greedan J E 1999bChem. Mater. 11 193610.1021/cm990175b ↗