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Journal of Electron Microscopy 47(4): 327-333 (1998)
© 1998 Oxford University Press

HREM and molecular dynamics studies of oxygen-defective LaMnO3–x

Hiroyasu Shibahara

Department of Chemistry and Material Science, Kyoto University of Education Fushimi-ku, Kyoto612¯0863, Japan.E-mail: shiba{at}wsml.kyokyo-u.ac.jp

The stability of an oxygen-defective structure of LaMnO3–x was studied by MD simulation. The relaxed structure based on the MD simulation could provide sufficient adequate information to discuss the proposed structure model of LaMnO3–x compared with the observed image contrast by HREM. Image calculation of the relaxed structure by the multislice method also supported the proposed defect structure model. Analysis of the atomic structure by MD simulation gave the information of oxygen ion and cation migration in oxygen-defective perovskite.

Keywords     molecular dynamics, perovskite, HREM, LaMnO3, oxygen defects, GMR

Received     28 October 1997, accepted 7 May 1998


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