Electronic structure and magnetic coupling in sodium electro sodalite: All-electron density functional calculations

Journal of Chemical Physics

Volumn 113, Issue 13, 2000, Pages 5466-5476

  Windiks, René ^a   Sauer, Joachim ^a  

^a HUMBOLDT UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION THEORY; DIAMAGNETISM; ELECTRON DENSITY MEASUREMENT; METALLIC COMPOUNDS; STRUCTURAL ANALYSIS;

AUGMENTED PLANE METHOD (APM); SPIN DENSITY;

SODIUM COMPOUNDS;

EID: 0034300307     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1290006     Document Type: Article

References (45)

1. J. Felsche, S. Luger, and C. Baerlocher, Zeolites 6, 367 (1986).
2. R. M. Barrer and J. F. Cole, J. Phys. Chem. Solids 29, 1755 (1968).
3. W. G. Hodgsen, J. S. Brinen, and E. F. Williams, J. Chem. Phys. 47, 3719 (1967).
4. S. D. McLaughlan and D. J. Marshall, Phys. Lett. A 32, 343 (1970).
5. J. B. A. F. Smeulder, M. A. Hefni, A. A. K. Klaassen, E. de Boer, U. Westphal, and G. Geismar, Zeolites 7, 347 (1987).
6. N. P. Blake, V. I. Srdanov, G. D. Stucky, and H. Metiu, J. Phys. Chem. 104, 8721 (1996).
7. V. I. Srdanov, G. D. Stucky, E. Lippmaa, and G. Engelhardt, Phys. Rev. Lett. 80, 2449 (1998).
8. D. H. Martin, Magnetism in Solids (Iliffe Books, London, 1967).
9. O. F. Sankey, A. A. Demkov, and T. Lenosky, Phys. Rev. B 57, 15129 (1998).
10. R. Windiks and J. Sauer, Phys. Chem. Chem. Phys. 1, 4505 (1999).
11. N. P. Blake and G. D. Stucky, in Inclusion Chemistry with Zeolites: Nanoscale Materials In Design, Vol. 6 in Topics in Inclusion Science, edited by N. Herron and D. R. Corbin (Kluwer Academic, Dordrecht, 1995), p. 299.
12. N. P. Blake and H. Metiu, in Physics of Novel Materials, edited by M. P. Das (World Scientific, London, 1999), p. 86.
13. J. P. Perdew, Phys. Rev. B 33, 8800 (1986).
14. R. A. Heaton, J. G. Harrison, and C. C. Lin, Phys. Rev. B 28, 5992 (1983).
15. N. P. Blake and H. Meliu, J. Chem. Phys. 109, 9977 (1998).
16. P. W. Anderson, Solid State Phys. 14, 99 (1963).
17. G. K. H. Madsen, C. Gatti, B. B. Iversen, L. Damjanovic, G. D. Stucky, and V. I. Srdanov, Phys. Rev. B 59, 12359 (1999).
18. R. Dovesi, V. R. Saunders, C. Roetti, M. Causa, N. M. Harrison, R. Orlando, and E. Aprá, CRYSTAL95 (University of Torino, Torino, 1996).
19. C. Pisani, in Quantum-Mechanical Ab-Initio Calculation of the Properties of Crystalline Materials, edited by C. Pisani (Springer, Berlin, 1996), p. 47.
20. G. K. H. Madsen (private communication),
21. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
22. S. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
23. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
24. G. Engelhardt, M. Feuerstein, P. Sieger, D. Markgraber, G. Stucky, and V. I. Srdanov, J. Chem. Soc. Chem. Commun. 6, 729 (1996).
25. G. Engelhardt, in Solid-State NMR Spectroscopy of Inorganic Materials, ACS Symposium, edited by J. J. Fitzgerald (ACS, New York, 1999), Vol. 717, p. 266.
26. D. J. Singh, Planewaves, Pseudopotentials, and the LAPW Method (Kluwer Academic, Dordrecht, 1994).
27. P. Blaha, K.-H. Schwarz, and J. Luitz, WIEN97, Revision 7, A Full Potential Linearized Augmented Plane Wave Package for Calculating Crystal Properties (Technical University of Wien, Vienna, 1999), see also http:// www.tuwien.ac.at/theochem/wien97
28. J. S. Smart, Phys. Rev, 86, 968 (1952).
29. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
30. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
31. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
32. S. Blügel, H. Akai, R. Zeller, and P. H. Dederichs, Phys. Rev. B 35, 3271 (1986).
33. P. H. Kasai, J. Chem. Phys. 43, 3322 (1965).
34. A. Monnier, V. I. Srdanov, G. D. Stucky, and H. Metiu, J. Chem. Phys. 100, 6944 (1994).
35. T. A. Albright, J. K. Burdett, and M.-H. Whangbo, Orbital Interactions in Chemistry (Wiley, New York, 1985).
36. J. Fernandez-Rico, R. López, I. Ema, and G. Ramirez, Comput. Phys. Commun. 105, 216 (1997).
37. P. P. Edwards, L. J. Woodall, P. A. Anderson, A. R. Armstrong, and M. Slaski, Chem. Soc. Rev. 22, 305 (1993).
38. N. P. Blake (private communication).
39. R. Caballol, O. Castell, F. Illas, I. P. R. de Moreira, and J. P. Malrieu, J. Phys. Chem. A 101, 7860 (1997).
40. F. Illas and R. L. Martin, J. Chem. Phys. 108, 2519 (1998).
41. M. Brändle, R. Rytz, and G. Calzaferri, BICON-CEDIT: Extended Hückel Band Structure and Crystal Electronic Dipole Induced Transition Calculations (Department of Chemistry and Biochemistry, University of Bern, Switzerland, 1997), update 1998, available via http://iacrsl.unibe.ch/ (130.92.11.3).
42. M. Brändle and G. Calzaferri, Helv. Chim Acta 76, 2350 (1993).
43. G. Calzaferri, L. Forss, and I. Kamber, J. Phys. Chem. 93, 5366 (1989).
44. J. H. Ammeter, H.-B. Bürgi, J. C. Thibeault, and R. Hoffmann, J. Am. Chem. Soc. 100, 3686 (1978).
45. W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, Numerical Recipes: The Art of Scientific Computing (Fortran version), 2nd ed. (Cambridge University Press, Cambridge, 1990).