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

Research output: Contribution to conferencePaper

2 Citations (Scopus)

Abstract

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. © 2005 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Original languageAmerican English
Pages3521-3524
Number of pages3168
DOIs
StatePublished - 8 Nov 2005
Externally publishedYes
EventPhysica Status Solidi C: Conferences -
Duration: 8 Nov 2005 → …

Conference

ConferencePhysica Status Solidi C: Conferences
Period8/11/05 → …

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Lanthanum
Molecular Dynamics Simulation
Lithium
Oxides
Ions
perovskite

Cite this

Ruiz-Salvador, A. R., Garcia-Sanchez, M. F., O'Reilly-Lukin, M., Lewis, D. W., & Gomez, A. (2005). Approaching the structure of heavily defective ionic oxides through atomistic modeling. 3521-3524. Paper presented at Physica Status Solidi C: Conferences, . https://doi.org/10.1002/pssc.200461708
Ruiz-Salvador, A. Rabdel ; Garcia-Sanchez, Mario F. ; O'Reilly-Lukin, Miguel ; Lewis, Dewi W. ; Gomez, Ariel. / Approaching the structure of heavily defective ionic oxides through atomistic modeling. Paper presented at Physica Status Solidi C: Conferences, .3168 p.
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Ruiz-Salvador, AR, Garcia-Sanchez, MF, O'Reilly-Lukin, M, Lewis, DW & Gomez, A 2005, 'Approaching the structure of heavily defective ionic oxides through atomistic modeling', Paper presented at Physica Status Solidi C: Conferences, 8/11/05 pp. 3521-3524. https://doi.org/10.1002/pssc.200461708

Approaching the structure of heavily defective ionic oxides through atomistic modeling. / Ruiz-Salvador, A. Rabdel; Garcia-Sanchez, Mario F.; O'Reilly-Lukin, Miguel; Lewis, Dewi W.; Gomez, Ariel.

2005. 3521-3524 Paper presented at Physica Status Solidi C: Conferences, .

Research output: Contribution to conferencePaper

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Ruiz-Salvador AR, Garcia-Sanchez MF, O'Reilly-Lukin M, Lewis DW, Gomez A. Approaching the structure of heavily defective ionic oxides through atomistic modeling. 2005. Paper presented at Physica Status Solidi C: Conferences, . https://doi.org/10.1002/pssc.200461708