TY - JOUR
T1 - Approaching the structure of heavily defective ionic oxides through atomistic modeling
AU - Ruiz-Salvador, A. Rabdel
AU - Garcia-Sanchez, Mario F.
AU - O'Reilly-Lukin, Miguel
AU - Lewis, Dewi W.
AU - Gomez, Ariel
PY - 2005
Y1 - 2005
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=27444438833&partnerID=8YFLogxK
U2 - 10.1002/pssc.200461708
DO - 10.1002/pssc.200461708
M3 - Artículo
AN - SCOPUS:27444438833
SN - 1610-1634
VL - 2
SP - 3521
EP - 3524
JO - Physica Status Solidi C: Conferences
JF - Physica Status Solidi C: Conferences
IS - 10
ER -