Joint refinement of a local wave-function model from Compton and Bragg scattering data

Physical Review B - Condensed Matter and Materials Physics

Volumn 63, Issue 23, 2001, Pages

  Gillet, J M ^a   Becker, P J ^a   Cortona, P ^a  

^a ECOLE CENTRALE PARIS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

MAGNESIUM OXIDE;

ACCURACY; ARTICLE; CALCULATION; CHEMICAL ANALYSIS; CHEMICAL BINDING; CHEMICAL STRUCTURE; MATHEMATICAL ANALYSIS;

EID: 0034904835     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.63.235115     Document Type: Article

References (34)

1. P. Coppens, X-Ray Charge Densities and Chemical Bonding (Oxford University Press, London, 1997);
2. P. Coppens, Synchrotron Radiation Crystallography (Academic, New York, 1992), Sec. 5.3.
3. P. Becker, J.-M. Gillet, P. Cortona, and S. Ragot, Theor. Chem. Acc.105, 284 (2001).
4. See, for example, H. Hayashi, N. Udagawa, J.-M. Gillet, W.A. Caliebe, and C.-C. Kao, in Chemical Application of Synchrotron Radiation, edited by T.K. Sham (World Scientific, Singapore, in press), and references therein.
5. Such an attempt to use both Compton and Bragg scattering data was previously done by Schulke and Kramer in tetrahedral covalent crystals. However, only the “forbidden (222)” Bragg reflection was used and no general procedure for simultaneous refinement was proposed [W. Schulke and B. Kramer, Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr.35, 953 (1979)].
6. P. Eisenberger and P M. Platzman, Phys. Rev. A2, 415 (1970).
7. J M. Zuo, M. O’Keefe, P. Rez, and J C H. Spence, Phys. Rev. Lett.78, 4777 (1997).
8. J.-M. Gillet and P. Cortona, Phys. Rev. B60, 8569 (1999).
9. O. Aikala, T. Paakkari, and S. Manninen, Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr.38, 155 (1982). In this paper, experimental data used for comparison are low-resolution (formula presented) Compton profiles.
10. J.-M. Gillet, P J. Becker, and G. Loupias, Acta Crystallogr., Sect. A: Found. Crystallogr.51, 405 (1995).
11. Compton Scattering, edited by B. Williams (McGraw-Hill, New York, 1977).
12. C. Fluteaux, Ph.D. thesis, Ecole Centrale Paris, 1999. Valence profiles were evaluated through subtraction of a calculated Hartree-Fock core contribution from the total profiles. No significant deviation from the impulse approximation was observed. The Compton data are available upon request at gillet@spms.ecp.fr.
13. R E. Watson, Phys. Rev.111, 1108 (1958).
14. V. Luana, J M. Recio, and L. Pueyo, Phys. Rev. B42, 1791 (1990).
15. S T. Pantalides, D J. Mickish, and A B. Kunz, Phys. Rev. B10, 5203 (1974).
16. R. Pandey and J M. Vail, J. Phys.: Condens. Matter1, 2801 (1989).
17. P. Cortona, Phys. Rev. B44, 8454 (1991);
18. Phys. Rev. BP. Cortona46, 2008 (1992).
19. P. Cortona and A. Villafiorita Monteleone, J. Phys.: Condens. Matter8, 8983 (1996).
20. D S. Sivia, Data Analysis, A Bayesian Tutorial (Oxford University Press, London, 1996), and references therein.
21. Sir H. Jeffreys, Theory of Probability (Oxford University Press, London, 1998), Chap. III.
22. R. Dovesi, V R. Saunders, and C. Roetti (unpublished);
23. M. Causa, R. Dovesi, C. Pisani, and C. Roetti, Phys. Rev. B33, 1308 (1986);
24. Phys. Rev. BM. CausaR. DovesiC. PisaniC. Roetti34, 2939 (1986);
25. C. Fluteaux, J.-M. Gillet, and P J. Becker, Phys. Chem. Solids61, 369 (2000).
26. N K. Hansen, Report of the Hahn-Meitner-Institut, HMI B342 (1980);
27. N K. Hansen, P. Pattison, and J R. Schneider, Z. Phys. B: Condens. Matter66, 305 (1987).
28. R. Papoular (private communication).
29. L. Dobrzynski and A. Holas, Nucl. Instrum. Methods Phys. Res. A383, 589 (1996).
30. G. Kontrym-Sznajd, M. Samsel, and R N. West, Acta Phys. Pol. A95, 591 (1999).
31. J.-M. Gillet, C. Fluteaux, and P J. Becker, Phys. Rev. B60, 2345 (1999).
32. G. Reiter, J. Mayers, and J. Noreland (unpublished).
33. The method was already mentioned by G. Reiter and R. Silver, Phys. Rev. Lett.54, 1047 (1985).
34. Subroutine written by M. Nardelli on the basis of work by J. Hama and M. Watanabe, J. Phys.: Condens. Matter4, 4583 (1992).