First-principles investigations of the electronic, optical and chemical bonding properties of SnO2

(Note: The full text of this document is currently only available in the PDF Version )

Ph. Barbarat, S. F. Matar and G. Le Blevennec


Abstract

The electronic structure of the rutile-type oxide SnO2 is examined self-consistently using the augmented-spherical-wave (ASW) method within the density-functional theory (DFT). The influence of hybridization between the different l-states on the chemical bonding is discussed from the density-of-states (DOS) and the crystal orbital overlap population (COOP) results. A description of the nature of chemical bonding in SnO2 is provided along with the investigation of the optical properties. An overall agreement was found between the calculated and the experimental optical properties in the UV spectrum.


References

  1. K. Schwarz, J. Phys. F: Met. Phys., 1986, 16, L211 Search PubMed.
  2. S. F. Matar, G. Demazeau, J. Sticht, V. Eyert and J. Kübler, J Phys. 1 Fr., 1992, 2, 315 Search PubMed.
  3. P. I. Sorantin and K. Schwarz, Inorg. Chem., 1992, 31, 567 CrossRef CAS.
  4. S.-D. Mo and W. Y. Ching, Phys. Rev. B, 1995, 51, 13 023 CrossRef CAS.
  5. J. L. Jacquemin, C. Alibert and G. Bordure, Solid State Commun., 1972, 10, 1295 CrossRef CAS.
  6. J. L. Jacquemin and G. Bordure, J. Phys. Chem. Solids, 1975, 36, 1081 CrossRef CAS.
  7. F. J. Arlinghaus, J. Phys. Chem. Solids, 1974, 35, 931 CAS.
  8. J. Robertson, J. Phys. C: Solid State Phys., 1979, 12, 4767 CrossRef CAS.
  9. A. Svane and E. Antoncik, J. Phys. Chem. Solids, 1987, 48, 171 CrossRef CAS.
  10. K. C. Mishra, K. H. Johnson and P. C. Schmidt, Phys. Rev. B, 1995, 51, 13 972 CrossRef CAS.
  11. I. Manassidis, J. Goniakowski, L. N. Kantorovich and M. J. Gillan, Surf. Sci., 1995, 339, 258 CrossRef CAS.
  12. S. F. Matar, G. Demazeau, P. Mohn, V. Eyert and S. Najm, Eur. J. Solid State Inorg. Chem., 1994, 31, 615 CAS.
  13. A. R. Williams, J. Kübler and C. D. Gelatt Jr., Phys. Rev. B, 1979, 19, 6094 CrossRef CAS.
  14. W. Kohn and P. Vashishta, in Theory of the inhomogeneous electron gas, ed. S. Lundquist and N. H. March, Plenum Press, New York, 1983, pp. 79–147 Search PubMed.
  15. J. von Barth and D. Hedin, J. Phys. C, 1972, 5, 1629 CrossRef.
  16. J. F. Janak, Solid State Commun., 1978, 25, 53 CrossRef CAS.
  17. R. Hoffmann, Angew. Chem., Int. Ed. Engl., 1987, 26, 846 CrossRef.
  18. C. S. Wang and J. Callaway, Phys. Rev. B, 1974, 9, 4897 CrossRef CAS.
  19. R. Kubo, J. Phys. Soc. Jpn., 1957, 12, 570 Search PubMed.
  20. R. W. G. Wyckoff, in Crystal Structures, 2nd edn., John Wiley & Sons Inc., New York, 1963, vol. 1, p. 250 Search PubMed.
  21. P. L. Gobby and G. J. Lapeyre, in Physics of semiconductors, ed. F. G. Fumi, North-Holland, Amsterdam, 1976 Search PubMed.
  22. T. Arai, J. Phys. Soc. Jpn., 1958, 15, 916 Search PubMed.
  23. T. L. Credelle, C. G. Fonstad and R. H. Rediker, Bull. Am. Phys. Soc., 1971, 16, 519 Search PubMed.
  24. P. A. Cox, R. G. Egdell, C. Harding, W. R. Patterson and P. J. Tavener, Surf. Sci., 1992, 123, 179 CrossRef CAS.
  25. R. G. Egdell, W. R. Flavell and P. Tavener, J. Solid State Chem., 1984, 51, 345 CAS.
  26. J. L. Jacquemin, C. Raisin and S. Robin-Kandare, J. Phys. C: Solid State Phys., 1976, 9, 593 CrossRef CAS.
  27. M. Nagasawa and S. Shionoya, J. Phys. Soc. Jpn., 1971, 30, 158 Search PubMed.
  28. R. Summitt, J. A. Morley and N. F. Borelli, J. Phys. Chem. Solids, 1964, 25, 1465 CrossRef CAS.
  29. R. Summitt and N. F. Borelli, J. Appl. Phys., 1967, 37, 2200.
  30. R. D. McRoberts, C. G. Fonstad and D. Hubert, Phys. Rev. B, 1974, 10, 5213 CrossRef CAS.
Click here to see how this site uses Cookies. View our privacy policy here.