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Theoretical studies of off-centre Sc3+ impurities in CeO2

1989; Elsevier BV; Volume: 50; Issue: 2 Linguagem: Inglês

10.1016/0022-3697(89)90415-0

1879-2553

Alastair N. Cormack, C. Richard A. Catlow, A. S. Nowick,

Magnetic and transport properties of perovskites and related materials

We report results of a computer simulation study of the structure of an isolated Sc3+ substitutional ion in doped ceria. It is shown that there is a stable low symmetry dipolar structure for the Sc impurity, in which the surrounding cage of eight oxygen ions is distorted more so than the Sc ion itself. These results serve to explain the earlier observation of an anomalous low-temperature loss peak both in dielectric and anelastic relaxation. Results of calculations for clusters of Sc ions and oxygen-ion vacancies are also reported.