Phys. Rev. Lett. 42, 1012–1015 (1979)Calculation of Defect States in Amorphous SeleniumReceived 15 November 1978; published in the issue dated 9 April 1979 Self-consistent pseudopotential and tight-binding techniques are used to study glassy Se. Both onefold and threefold corrdinated defects give rise to nondegenerate, nonhydrogenic gap states. The former state arises from an interaction, unique to the chalcogenides, between a dangling bond and a neighboring lone pair. The latter state is surprisingly delocalized, involving interactions between many orbitals. It is shown that defect electronic configurations, and repulsive interatomic terms, are crucial to the calculation of total energies. © 1979 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.42.1012
DOI:
10.1103/PhysRevLett.42.1012
PACS:
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