Total energies of structural defects in glassy Se

David Vanderbilt, J. D. Joannopoulos

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

The effective Hubbard U is calculated for the interconversion of 1-fold and 3-fold bonding coordination defects in glassy Se. This is accomplished by applying local density total energy calculations directly to charged defects in a superlattice configuration. It is found that the defect remains 1-fold coordinated in the D- and D0 charge states, but spontaneously forms a 3-fold center in the D+ charge state. The structural relaxation energy involved in the bond switching gives rise to a sizable negative contribution to U, but a still larger Coulomb repulsion gives rise to an overall positive U. This result is not, however, inconsistent with a negative U in the compound chalcogenide glasses.

Original languageEnglish (US)
Pages (from-to)937-944
Number of pages8
JournalJournal of Non-Crystalline Solids
Volume59-60
Issue numberPART 2
DOIs
StatePublished - Dec 1983

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Materials Chemistry

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