First principles study of d → d excitations in bulk NiO

Molecular Physics

Volumn 103, Issue 18, 2005, Pages 2513-2525

  Middlemiss, D S ^a   Mackrodt, W C ^a  

^a UNIVERSITY OF ST ANDREWS   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTALS; ELECTRONS; GROUND STATE; HAMILTONIANS; MAPPING;

CRYSTAL-FIELD EXCITATIONS; EXCITATION ENERGY; EXCITED STATES;

NICKEL COMPOUNDS;

EID: 27944489137     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970500179537     Document Type: Conference Paper

References (41)

1. R.J. Powell, W.E. Spicer. Phys. Rev. B, 2, 2182 (1970).
2. P. Kuiper, G. Kruizinga, J. Ghijsen, G.A. Sawatzky, H. Verweij. Phys. Rev. Lett., 2, 221 (1989).
3. S. Hüfner, P. Steiner, F. Reinert, H. Schmitt, P. Sandl. Z. Phys. B, 88, 247 (1992).
4. A. Shukla, J.-P. Rueff, J. Badro, G. Vanko, A. Mattila, F.M.F. de Groot, F. Sette. Phys. Rev. B, 67, 081101(R) (2003).
5. R. Newman, R.M. Chrenko. Phys. Rev., 114, 1507 (1959).
6. V. Propach, D. Reinen, H. Drenkhaln, H. Müller Buschbaum. Z. Naturforsch., 33b, 619 (1978).
7. P.A. Cox, A.A. Williams. Surf. Sci., 152, 791 (1985).
8. A. Freitag, V. Staemmler, D. Cappus, C.A. Ventrice, K. Al Shamery, H. Kuhlenbeck, H.-J. Freund. Chem. Phys. Lett., 210, 10 (1993).
9. B. Fromme, M. Schmitt, E. Kisker, A. Gorschlüter, H. Merz. Phys. Rev. B, 50, 1874 (1994).
10. B. Fromme, M. Möller, Th. Anschütz, C. Bethke, E. Kisker. Phys. Rev. Lett., 77, 1548 (1996).
11. C. Xu, W.S. Oh, Q. Guo, D.W. Goodman. J. vac. Sci. Technol., A14, 1395 (1996).
12. Q. Guo, C. Xu, D.W. Goodman. Langmuir, 14, 1371 (1998).
13. S. Hüfner. Adv. Phys., 43, 183 (1994).
14. M.T. Hutchings, E.J. Samuelsen. Phys. Rev. B, 6, 3447 (1972).
15. C. de Graaf, R. Broer, W.C. Nieuwpoort. Chem. Phys., 208, 35 (1996).
16. M. Geleijns, C. de Graaf, R. Broer, W.C. Nieuwpoort. Surf. Sci., 421, 106 (1999).
17. W.C. Mackrodt, C. Noguera, N.L. Allan. Faraday Discussions, 114, 105 (1999).
18. C. Noguera, W.C. Mackrodt, J. Phys.: Condensed Matter, 12, 2163 (2000).
19. W.C. Mackrodt, C. Noguera. Surf. Sci., 457, L386 (2000).
20. J. Muscat, A. Wander, N.M. Harrison. Chem. Phys. Lett., 342, 397 (2001).
21. T. Bredow, A.R. Gerson. Phys. Rev. B, 61, 5194 (2000).
22. I. de P.R. Moreira, F. Illas, R.L. Martin. Phys. Rev. B, 65, 155102 (2002).
23. J. Kanamori. J. phys. Chem. Solids, 10, 87 (1959).
24. A.D. Becke. Phys. Rev. A, 38, 3098 (1988).
25. A.D. Becke. J. chem. Phys., 88, 1053 (1988).
26. A.D. Becke. J. chem. Phys., 98, 5648 (1993).
27. O. Gunnarsson, B.I. Lundqvist, J.W. Wilkens. Phys. Rev. B, 10, 1319 (1974).
28. C. Lee, W. Yang, R.G. Parr. Phys. Rev. B, 37, 785 (1988).
29. S.H. Vosko, L. Wilk, M. Nusair. Can. J. Phys., 58, 1200 (1980).
30. J.S. Griffith. The Theory of Transition Metal Ions, Cambridge University Press, Cambridge (1964).
31. V.R. Saunders, R. Dovesi, C. Roetti, M. Causà, N.M. Harrison, R. Orlando, C.M. Zicovich-Wilson. CRYSTAL 98, User's Manual, Università di Torino, Torino (1998).
32. J.A. Pople, R.K. Nesbet. J. chem. Phys., 22, 571 (1954).
33. M.D. Towler, N.L. Allan, N.M. Harrison, V.R. Saunders, W.C. Mackrodt, E. Aprá. Phys. Rev. B, 50, 5041 (1994).
34. M.D. Towler, N.L. Allan, N.M. Harrison, V.R. Saunders, W.C. Mackrodt. J. phys. C.: Condensed Matter Phys., 7, 6231 (1995).
35. W.C. Mackrodt, N.M. Harrison, V.R. Saunders, N.L. Allan, M.D. Towler. Chem. Phys. Lett., 250, 66 (1996).
36. J. van Elp, H. Eskes, P. Kuiper, G.A. Sawatzky. Phys. Rev. B, 45, 1612 (1992).
37. B. Brandow. Adv. Phys., 24, 651 (1977).
38. B. Brandow. In Narrow-band Phenomena - Influence of Electrons with both Band and Localised Character, J.C. Fuggle, G.A. Sawatzky and J.W. Allen (Eds), Plenum, New York (1988).
39. B. Brandow. J. alloys Compd., 181, 377 (1992).
40. W.C. Mackrodt, H.J. Gotsis. Phys. Rev. B, 62, 10728 (2000).
41. W.C. Mackrodt, D.S. Middlemiss, T.G. Owens. Phys. Rev. B, 69, 115119 (2004).