First principles calculations for lithiated manganese oxides

Materials Research Society Symposium - Proceedings

Volumn 548, Issue , 1999, Pages 137-142

  Prasad, R ^a   Benedek, R ^a   Thackeray, M M ^a   Wills, J M ^b   Yang, L H ^c  

^a ARGONNE NATIONAL LABORATORY   (United States)

^b LOS ALAMOS NATIONAL LABORATORY   (United States)

^c LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIFERROMAGNETIC SPIN CONFIGURATION; ENERGY SPECTRA; LOCAL SPIN DENSITY FUNCTIONAL THEORY; MONOCLINIC STRUCTURE; ORTHORHOMBIC STRUCTURE; RHOMBOHEDRAL STRUCTURE;

ANTIFERROMAGNETISM; BAND STRUCTURE; CRYSTAL SYMMETRY; ELECTRONIC DENSITY OF STATES; ELECTRONIC STRUCTURE; OXIDATION; PROBABILITY DENSITY FUNCTION;

LITHIUM COMPOUNDS;

EID: 0033308587     PISSN: 02729172     EISSN: None     Source Type: Conference Proceeding    
DOI: None     Document Type: Conference Paper

References (22)

1. A. Van der Ven, M. K. Aydinol, G. Ceder, G. Kresse, and J. Hafner, Phys. Rev. B 58, 2975 (1998).
2. C. Wolverton and A. Zunger, Phys. Rev. Lett. 81, 606 (1998).
3. R. Benedek, M. M. Thackeray, and L. H. Yang, Phys. Rev. B 56, 10708 (1997);
4. Materials Research Society Symposium Proceedings Vol. 496, 115 (1998).
5. D. J. Singh, Phys. Rev. B 55, 309 (1997).
6. S. K. Mishra and G. Ceder, preprint, 1998.
7. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992)
8. A. R. Armstrong, R. Gitzendanner, A. D. Robertson, and P. G. Bruce, Chem. Commun.17, 1833 (1998).
9. J. M. Wills, unpublished.
10. J. E. Greedan, N. P. Raju and I. J. Davidson, J. Solid State Chem. 128, 209 (1997).
11. R. Armstrong and P. G. Bruce, Nature 381, 499 (1996);
12. F. Capitaine, P. Gravereau, and C. Delmas, Solid State Ionics 89,197 (1996).
13. J. E. Greedan, N. P. Raju, A. S. Wills, C. Morin, J. Britten, H. Dabkowska, and S. M. Shaw, Chem. Mater. 10, 3058 (1998).
14. A. S. Wills, N. P. Raju, and J. E. Greedan, preprint 1998.
15. A. Yamada and M. Tanaka, Materials Research Bulletin, 30, 715 (1995).
16. J. Rodriguez-Carvajal, G. Rousse, C. Masquelier, and M. Hervieu, Phys. Rev. Lett., in press (1998).
17. W. C. Mackrodt, and E.A. Williamson, Phil. Mag. B 77, 1077 (1998).
18. R. Lad and V. E. Henrich, Phys. Rev. B 38, 10860 (1988).
19. M. M. Thackeray, Progress in Solid State Chem. 25, 1 (1997).
20. B. A. A. Ellemans, B. van Laar, K. R. van der Veer, and B. O. Loopstra, J. Solid State Chem. 3, 328 (1971).
21. J.-H. Park, S.-W. Cheong, and C. T. Chen, Phys. Rev. B 55, 11072 (1997).
22. M. K. Aydinol, A. F. Kohan, G. Ceder, K. Cho and J. Joannopoulos, Phys. Rev. B 56, 1354 (1997).