Cation valence charge states of MnFe2O4: An ab initio Hartree-Fock study

Journal of the Chemical Society - Faraday Transactions

Volumn 92, Issue 12, 1996, Pages 2043-2048

  Mackrodt, William C ^a   Simson, Elizabeth Ann ^a  

^a UNIVERSITY OF ST ANDREWS   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33748604558     PISSN: 09565000     EISSN: None     Source Type: Journal    
DOI: 10.1039/ft9969202043     Document Type: Article

References (22)

1. J. M. Hastings and L. M. Corliss, Phys. Rev., 1956, 104, 328.
2. G. A. Sawatzky, F. Van Der Woude and A. H. Morrish, Phys. Rev., 1969, 187, 747.
3. T. E. Whall, N. Salerno, Y. G. Proykova and V. A. M. Brabers, Philos. Mag. B, 1987, 56, 99.
4. P. Tailhades, C. Sarda, A. C. Vajpei, A. Rousset and B. Gilot, Solid State Ionics, 1989, 32/33, 734.
5. F. Petit and M. Lenglet, Solid State Commun., 1993, 86, 67.
6. F. W. Harrison, W. P. Osmond and R. W. Teale, Phys. Rev., 1956, 104, 328.
7. F. K. Lotgering, J. Phys. Chem. Solids, 1964, 25, 95.
8. M. Pénicaud, B. Siberchicot, C. B. Sommers and J. Kübler, J. Magn. Magn. Mater, 1992, 103, 212.
9. C. Pisani, R. Dovesi and C. Roetti, Hartree-Fock Ab Initio Treatment of Crystalline Systems, Springer-Verlag, Berlin, 1988.
10. R. Dovesi, V. R. Saunders and C. Roetti, CRYSTAL 95, User Manual, Università di Torino and CCL Daresbury Laboratory, 1995.
11. J. A. Pople and R. K. Nesbet, J. Chem. Phys., 1954, 22, 571.
12. M. D. Towler, N. L. Allan, N. M. Harrison, V. R. Saunders, W. C. Mackrodt and E. Aprà, Phys. Rev. B: Condens. Matter, 1994, 50, 5041.
13. W. C. Mackrodt, N. M. Harrison, V. R. Saunders, N. L. Allan and M. D. Towler, Chem. Phys. Lett., 1996, 250, 66.
14. R. Dovesi, M. Causà, R. Orlando, C. Roetti and V. R. Saunders, J. Chem. Phys., 1990, 92, 7402.
15. H. J. Monkhorst and J. D. Pack, Phys. Rev. B, 1976, 13, 5188.
16. M. Catti, G. Valerio and R. Dovesi, Phys. Rev. B, 1995, 51, 7441.
17. U. Koenig and G. Chol, J. Appl. Crystallogr., 1968, 1, 124.
18. W. C. Mackrodt, unpublished work.
19. R. S. Mulliken, J. Chem. Phys., 1995, 23, 1833;
20. R. S. Mulliken, J. Chem. Phys., ibid., 23, 1841.
21. W. C. Mackrodt, E-A. Simson and N. M. Harrison, Surf. Sci., submitted for publication.
22. M. S. Islam and C. R. A. Catlow, J. Phys. Chem. Solids, 1988, 49, 119.