Ni 3s-hole states in NiO by non-orthogonal configuration interaction

Chemical Physics

Volumn 331, Issue 1, 2006, Pages 178-185

  Hozoi, L ^a   de Vries, A H ^a   Broer, R ^a   de Graaf, C ^b   Bagus, P S ^c  

^a UNIVERSITY OF GRONINGEN   (Netherlands)

^b UNIVERSITAT ROVIRA I VIRGILI   (Spain)

^c UNIVERSITY OF NORTH TEXAS   (United States)

Author keywords

NiO; Non orthogonal CI; X ray photoelectron spectroscopy

Indexed keywords

EID: 33751540334     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2006.10.015     Document Type: Article

References (41)

1. Sawatzky G.A., and Allen J.W. Phys. Rev. Lett. 53 (1984) 2339
2. McKay J.M., and Henrich V.E. Phys. Rev. Lett. 53 (1984) 2343
3. Fadley C.S., Shirley D.A., Freeman A.J., Bagus P.S., and Mallow J.V. Phys. Rev. Lett. 23 (1969) 1397
4. Veal B.W., and Paulikas A.P. Phys. Rev. Lett. 51 (1983) 1995
5. Bagus P.S., Pacchioni G., and Parmigiani F. Chem. Phys. Lett. 207 (1993) 569
6. Sangaletti L., Depero L.E., Bagus P.S., and Parmigiani F. Chem. Phys. Lett. 245 (1995) 463
7. Bagus P.S., Freund H.J., Minerva T., Pacchioni G., and Parmigiani F. Chem. Phys. Lett. 251 (1996) 90
8. Bagus P.S., Freeman A.J., and Sasaki F. Phys. Rev. Lett. 30 (1973) 850
9. Viinikka E.K., and Öhrn Y. Phys. Rev. B 11 (1975) 4168
10. Broer R., and Nieuwpoort W.C. Chem. Phys. 54 (1981) 291
11. Broer R., and Nieuwpoort W.C. Theor. Chim. Acta 73 (1988) 405
12. Snyder L.C. J. Chem. Phys. 55 (1971) 95
13. Bagus P.S., and Schaefer III H.F. J. Chem. Phys. 56 (1972) 224
14. Janssen G.J.M., and Nieuwpoort W.C. Int. J. Quantum Chem. Symp. 22 (1988) 679
15. Broer R., van Oosten A.B., and Nieuwpoort W.C. Rev. Solid State Sci. 5 (1991) 79
16. de Vries A.H., Hozoi L., Broer R., and Bagus P.S. Phys. Rev. B 66 (2002) 035108
17. de Graaf C., Broer R., Nieuwpoort W.C., and Bagus P.S. Chem. Phys. Lett. 272 (1997) 341
18. Bagus P.S., Broer R., de Graaf C., and Nieuwpoort W.C. J. Elect. Spectrosc. Related Phen. 98-99 (1999) 303
19. Bagus P.S., Broer R., and Ilton E.S. Chem. Phys. Lett. 394 (2004) 150
20. Freund H.J., Kuhlenbeck H., and Staemmler V. Rep. Prog. Phys. 59 (1996) 283
21. Evjen H.M. Phys. Rev. 39 (1932) 675
22. Wyckoff R.W.G. Crystal Structure vol. 1 (1963), Wiley, New York
23. The previous paper [18] contained an unfortunate misprint: in [18] it is stated that "the experimental value of the NiO lattice constant, 2.947 Å, is used. In fact, 2.947 Å is the nearest neighbour Ni-Ni distance and corresponds to the correct lattice constant of 4.168 Å.
24. van der Velde G.A. SYMOL. Theoretical Chemistry Group (1974), University of Groningen, The Netherlands
25. Broer R., van Montfort J.T., and Vunderink B. GNOME. Theoretical Chemistry Group (1981), University of Groningen, The Netherlands
26. Löwdin P.-O. Phys. Rev. 97 (1955) 1474
27. Åberg T. Phys. Rev. 156 (1967) 142
28. Seijo L., Barandiarán Z., and Petterson L.G.M. J. Chem. Phys. 98 (1993) 4041
29. Pascual J.L., Seijo L., and Barandiarán Z. J. Chem. Phys. 98 (1993) 9715
30. de Graaf C., Sousa C., and Broer R. J. Mol. Struct. 458 (1999) 53
31. Geleijns M., de Graaf C., Broer R., and Nieuwpoort W.C. Surf. Sci. 421 (1999) 106
32. Barandiarán Z., and Seijo L. J. Chem. Phys. 89 (1988) 5739
33. Andersson K., Barysz M., Bernhardsson A., Blomberg M.R.A., Cooper D.L., Fleig T., Fülscher M.P., de Graaf C., Hess B.A., Karlström G., Lindh R., Malmqvist P.-Å., Neogrády P., Olsen J., Roos B.O., Schimmelpfennig B., Schütz M., Seijo L., Serrano-Andrés L., Siegbahn P.E.M., Stålring J., Thorsteinsson T., Veryazov V., and Widmark P.-O. molcas version 5.4 (2002), Department of Theoretical Chemistry, University of Lund
34. Malmqvist P.-Å., and Roos B.O. Chem. Phys. Lett. 155 (1989) 189
35. Pou-Amérigo R., Merchán M., Nebot-Gil I., Widmark P.-O., and Roos B.O. Theor. Chim. Acta 92 (1995) 149
36. Widmark P.-O., Malmqvist P.-Å., and Roos B.O. Theor. Chim. Acta 77 (1990) 291
37. Janssen G.J.M., and Nieuwpoort W.C. Phys. Rev. B 38 (1988) 3449
38. Barr T.L. Modern ESCA: The principles and practice of X-ray photoelectron spectroscopy (1994), Taylor and Francis, England
39. Since the SCF wave functions are obtained without restricting them to be orthogonal to one another, they have mutual overlaps.
40. Broughton J.Q., and Bagus P.S. Phys. Rev. B 36 (1987) 2813
41. Bagus P.S., Broer R., de Jong W.A., Nieuwpoort W.C., Parmigiani F., and Sangaletti L. Phys. Rev. Lett. 84 (2000) 2259