Abstract
A great variety of experimental phenomena have been attributed to under- or over-coordinated sites in chalcogenide glasses. The electronic structure of these bonding coordination defects has proven to be an interesting but very difficult theoretical problem. We have recently succeeded in developing a realistic approach which delivers new information about the origin, character, energy, and localization of the electronic defect statesp]. We calculate the electronic structure of bond coordination defects in selenium using self-consistent pseudopotential (SCPSP) and tight binding (TB) techniques. The SCPSP is applied to periodic ‘superlattice’ configurations containing defects; a TB model is then fitted to these results. The simpler TB Hamiltonian is applied to more realistic non-periodic structures, for which it can still be solved exactly. The TB model includes nearest-neighbor interactions and overlaps between s and p valence orbitais; in addition, we find we must include ~1.2 eV shifts in the diagonal Hamiltonian matrix elements on 1-fold and 3-fold sites. The origin of these shifts will be discussed shortly.
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D. Vanderbilt, J. D. Joannopoulos: Phys. Rev. Lett. 42, 1012 (1979)
M. Kastner, D. Adler, H. Fritzsche: Phys. Rev. Lett. 37, 1504 (1976)
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© 1979 Springer-Verlag Berlin Heidelberg New York
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Vanderbilt, D., Joannopoulos, J.D. (1979). Bonding Coordination Defects in Selenium. In: Gerlach, E., Grosse, P. (eds) The Physics of Selenium and Tellurium. Springer Series in Solid-State Sciences, vol 13. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-81398-6_31
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DOI: https://doi.org/10.1007/978-3-642-81398-6_31
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-81400-6
Online ISBN: 978-3-642-81398-6
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