Cluster models for point defect structure in La2CuO4+δ

Yue Wu*, D. E. Ellis, T. O. Mason

*Corresponding author for this work

Research output: Contribution to journalConference articlepeer-review


We report theoretical studies on oxygen excess defect structure of lanthanum cuprate, La2CuO4+δ, using the Local Density formalism. The self-consistent Discrete Variational method has been used to find energy levels, densities of states, charge transfer, wavefunctions and potentials for a fragment consisting of N atoms embedded in the infinite crystal. Various possible interstitial oxygen positions and relative stability have been studied, including the structure suggested by Chaillout, et al. on the basis of neutron diffraction. Calculated electronic structures have been used to predict defect-related spectroscopic consequences.

Original languageEnglish (US)
Pages (from-to)201-207
Number of pages7
JournalMaterials Research Society Symposium - Proceedings
StatePublished - 1994
EventProceedings of the 1994 MRS Spring Meeting - San Francisco, CA, USA
Duration: Apr 5 1994Apr 7 1994

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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