Cluster models for point defect structure in La2CuO4+δ

Yue Wu, D. E. Ellis, Thomas O Mason

Research output: Chapter in Book/Report/Conference proceedingConference contribution


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
Title of host publicationMaterials Research Society Symposium - Proceedings
PublisherMaterials Research Society
Number of pages7
Publication statusPublished - 1994
EventProceedings of the 1994 MRS Spring Meeting - San Francisco, CA, USA
Duration: Apr 5 1994Apr 7 1994


OtherProceedings of the 1994 MRS Spring Meeting
CitySan Francisco, CA, USA

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

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    Wu, Y., Ellis, D. E., & Mason, T. O. (1994). Cluster models for point defect structure in La2CuO4+δ. In Materials Research Society Symposium - Proceedings (Vol. 341, pp. 201-207). Materials Research Society.