- Access by Xinjiang University
Electronic structure of yttrium oxide
Phys. Rev. B 42, 7587 – Published 15 October, 1990
DOI: https://doi.org/10.1103/PhysRevB.42.7587
Abstract
The electronic structure of stoichiometric is studied both theoretically and experimentally. X-ray absorption, performed through total-yield measurements at the K and edges of yttrium atoms and the K edge of oxygen atoms, through total-yield measurements has given access to empty states of various orbital characters in the conduction band. The shape of the valence band was obtained by means of photoemission spectroscopy. These results are compared with self-consistent, semiempirical tight-binding calculations applied to clusters of increasing sizes, which lead to local densities of states. We show that the quasi-octahedral local environment of the yttrium atoms is responsible for the splitting of their d levels. However, this ligand-field approach is not sufficient to account for the yttrium and oxygen K thresholds, nor for the shape of the valence band for which band effects are important. The two-peak structure of the oxygen K edge results from the hybridization of the O p orbitals with the and states on the yttrium atoms. Three peaks are detected in the valence band: We show that they suggest the existence of direct-hopping terms between neighboring oxygen atoms. Finally, the various calculations have given an estimate of the degree of covalency of the Y-O bond.
References (26)
- A. A. Kaminskii, in Laser Crystals (Springer-Verlag, Berlin, 1981).
- M. Gurcitch, L. Manchanda and J. M. Gibson, Appl. Phys. Lett. 51, 919 (1987).
- T. Norby and P. Kofstad, Solid State Ionics 20, 169 (1986).
- G. Fantozzi et al., J. Am Ceram. Soc. 72, 1562 (1989).
- F. Jollet et al., J. Am. Ceram. Soc. 71, C396 (1988).
- M. Gautier et al., in Surfaces and Interfaces of Ceramic Materials, Vol. 173 of NATO Advanced Study Institute, Series E: Applied Sciences, edited by L. C. Dufour (Kluwer, Dordrecht, 1989), p. 351.
- J. P. Duraud et al., J. Am. Ceram. Soc. (to be published).
- P. Odier and J. P. Loup, J. Solid State Chem. 34, 107 (1980).
- T. Tomiki et al., J. Phys. Soc. Jpn. 55, 4543 (1986).
- J. Frandon, B. Brousseau and F. Pradal, Phys. Status Solidi B 98, 379 (1980).
- M. Gasgnier and L. M. Brown, J. Microsc. Spectrosc. Electron 10, 437 (1985).
- V. N. Abramov, A. N. Ermoshkin and A. I. Kuznetsov, Fiz. Tverd. Tela (Leningrad) 25, 1703 (1983) [Sov. Phys.—Solid State 25, 98 (1983)].
- J. Stöhr, C. Noguera and T.. Kendelewicz, Phys. Rev. B 30, 5571 (1984).
- A. P. Lukirskii and I. A. Britov, Fiz. Tverd. Tela (Leningrad) 6, 43 (1964) [Sov. Phys.—Solid State 6, 33 (1964)].
- A. P. Lukirskii, O. A. Ershov, T. M. Zimkina and E. P. Savinov, Fiz. Tverd. Tela (Leningrad) 8, 1787 (1966) [Sov. Phys.—Solid State 8, 1422 (1966)].
- W. Gudat and C. Kunz, Phys. Rev. Lett. 29, 169 (1972).
- J. P. Vigouroux et al., J. Appl. Phys. 57, 5139 (1985).
- R. D. Leapman, L. A.Grunes and P. L. Frejes, Phys. Rev. B 26, 614 (1982).
- J. A. Bearden, in X-Ray Atomic Energy Levels, Natl. Bur. Stand. Ref. Data Ser., Natl. Bur. Stand. (U.S.) Circ. No. 14 (U.S. GPO, Washington, D.C., 1967).
- A. Fujimori and L. Schlapbach, J. Phys. C 17, 341 (1986).
- C. D. Wagner, J. Electron Spectrosc. Relat. Phenom. 10, 305 (1977).
- K. D. Sevier, Low Energy Electron Spectrometry (Wiley Interscience, New York, 1972), p. 228.
- C. Colliex T. Manoubi, M. Gasgnier, and L. M. Brown, Scanning Electron Microscopy II, edited by Om Jahari (Scanning Electron Microscopy, Chicago, 1985), p. 489.
- W. A. Harrison, Electronic Structure and Properties of Solids (Freeman, San Francisco, 1980); Phys. Rev. B 24, 5835 (1981); ibid. 31, 2121 (1985).
- See, e.g., J. C. Chadi, Phys. Rev. B 29, 785 (1984); J. A. Majewski and P. Vogl, Phys. Rev. Lett. 57, 1366 (1986); I. Lefebvre, M. Lanoo, G. Allan and L. Martinage, Phys. Rev. B 38, 8593 (1988).
- G. Allan and M. Lanoo, J. Phys. (Paris) 44, 1355 (1983).