Atomic near-degeneracy for photoemission: Generality of 4f excitations

Journal of Electron Spectroscopy and Related Phenomena

Volumn 165, Issue 1-3, 2008, Pages 46-49

  Bagus, Paul S ^a   Broer, R ^b   Ilton, Eugene S ^c  

^a UNIVERSITY OF NORTH TEXAS   (United States)

^b UNIVERSITY OF GRONINGEN   (Netherlands)

^c PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

Exchange splitting; Many body; XPS

Indexed keywords

ATOMIC PHYSICS; ATOMS; EMISSION SPECTROSCOPY; MANGANESE; MANGANESE ALLOYS; MANGANESE COMPOUNDS; PHOTOELECTRON SPECTROSCOPY; SHELLS (STRUCTURES); SPIN DYNAMICS;

EXCHANGE SPLITTING; MANY-BODY; MANY-BODY EFFECTS; XPS;

X RAY PHOTOELECTRON SPECTROSCOPY;

EID: 51349126007     PISSN: 03682048     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.elspec.2008.07.008     Document Type: Article

References (32)

1. Bagus P.S., Broer R., and Ilton E.S. Chem. Phys. Lett. 394 (2004) 150
2. Bagus P.S., Freeman A.J., and Sasaki F. Phys. Rev. Lett. 30 (1973) 850
3. Fadley C.S., Shirley D.A., Freeman A.J., Bagus P.S., and Mallow J.V. Phys. Rev. Lett. 23 (1969) 1397
4. Viinikka E.-K., and Öhrn Y. Phys. Rev. B 11 (1975) 4168
5. Kowalczyk S.P., Ley L., Pollak R.A., McFeely F.R., and Shirley D.A. Phys. Rev. B 7 (1973) 4009
6. Sangaletti L., Parmigiani F., and Bagus P.S. Phys. Rev. B 66 (2002) 115106
7. Veal B.W., and Paulikas A.P. Phys. Rev. Lett. 51 (1983) 1995
8. Hermsmeier B., Fadley C.S., Krause M.O., Jimenez-Mier J., Gerard P., et al. Phys. Rev. Lett. 61 (1988) 2592
9. Okada K., and Kotani A. J. Phys. Soc. Jpn. 61 (1992) 4619
10. Bagus P.S., Pacchioni G., and Parmigiani F. Chem. Phys. Lett. 207 (1993) 569
11. Bagus P.S., and Ilton E.S. Phys. Rev. B 73 (2006) 155110
12. Hermsmeier B.D., Fadley C.S., Sinkovic B., Krause M.O., Jimenez-Mier J., et al. Phys. Rev. B 48 (1993) 12425
13. Bagus P.S., Broer R., de Jong W.A., Nieuwpoort W.C., Parmigiani F., et al. Phys. Rev. Lett. 84 (2000) 2259
14. Parmigiani F., Pacchioni G., Illas F., and Bagus P.S. J. Electron Spectrosc. Relat. Phenom. 59 (1992) 255
15. Bagus P.S., Freund H.J., Minerva T., Pacchioni G., and Parmigiani F. Chem. Phys. Lett. 251 (1996) 90
16. Hozoi L., de Vries A.H., Broer R., de Graaf C., and Bagus P.S. Chem. Phys. 331 (2006) 178
17. Hartree D.R., Hartree W., and Swirles B. Philos. Trans. R. Soc. London, A 238 (1939) 229
18. Bagus P.S., Hibbert A., and Moser C. J. Phys. B 4 (1971) 1611
19. Kim Y.K., and Bagus P.S. Phys. Rev. A 8 (1973) 1739
20. C.A. Nicolaides, D.R. Beck (Eds.), Excited States in Quantum Chemistry, Reidel, Dordrecht; 1978.
21. Nicolaides C.A. Int. J. Quantum Chem. 102 (2005) 250
22. T. Saue, V. Bakken, T. Enevoldsen, T. Helgaker, H.J.A. Jensen, J.K. Laerdahl, K. Ruud, J. Thyssen, L. Visscher, Dirac, a relativistic ab initio electronic structure program, Release 3.2 (2000).
23. We have used relativistic WFs even though the differences between the relativistic and non-relativistic exchange splittings are shown to be quite small for Ni 3s. Relativistic effects must be included in our work on the transition metal 2p XPS, see ref. [11], and it is simpler to work with a single program system for all our XPS studies.
24. The URL for the EMSL basis set data is http://bse.pnl.gov/bse/portal.
25. Visscher L., Visser O., Aerts P.J.C., Merenga H., and Nieuwpoort W.C. Comput. Phys. Commun. 81 (1994) 120
26. Visser O., Visscher L., Aerts P.J.C., and Nieuwpoort W.C. J. Chem. Phys. 96 (1992) 2910
27. Griffith J.S. The Theory of Transition-Metal Ions (1971), Cambridge Press, Cambridge
28. Condon E.U., and Shortly G.H. The Theory of Atomic Spectra (1951), Cambridge University Press, Cambridge
29. Olsen J., Roos B.O., Jorgensen P., and Jensen H.J.A. J. Chem. Phys. 89 (1988) 2185
30. Åberg T. Phys. Rev. 156 (1967) 35
31. Bagus P.S., Ilton E.S., and Rustad J.R. Phys. Rev. B 69 (2004) 205112
32. Slater J.C. Quantum Theory of Atomic Structure vols. I and II (1960), McGraw-Hill, New York