Approaching the structure of heavily defective ionic oxides through atomistic modeling

A. Rabdel Ruiz-Salvador, Mario F. Garcia-Sanchez, Miguel O'Reilly-Lukin, Dewi W. Lewis, Ariel Gomez

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

2 Citas (Scopus)

Resumen

A methodology, based on a combination of Molecular Dynamics, Monte Carlo and Energy Minimization techniques, has been developed for determining the distribution of mobile ions in heavily defective oxides. We present its application to a superionic lithium lanthanum titanate perovskite, that shows how the lattice A sites become segregated into two sublattices, one rich in La, the other in Li and vacancies. Furthermore, we find an inherent instability of the static structure and the presence of a 3-D tunnel structure.

Idioma originalInglés
Páginas (desde-hasta)3521-3524
Número de páginas4
PublicaciónPhysica Status Solidi C: Conferences
Volumen2
N.º10
DOI
EstadoPublicada - 2005
Publicado de forma externa

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