期刊
MONATSHEFTE FUR CHEMIE
卷 140, 期 9, 页码 1011-1015出版社
SPRINGER WIEN
DOI: 10.1007/s00706-009-0120-z
关键词
Solid state; Computer chemistry; Transition states; Ionic conductivity; Oxygen vacancy
Static lattice simulation techniques were used to calculate the energetic barriers for oxygen-vacancy migration in the perovskite-type oxide LaGaO3 substituted with alkaline earth cations. The calculated migration energies are found to vary with the number and size of the substituting cations in the immediate neigbourhood of the migrating defect. It is argued that not only the size but also the charge of the cations constituting the saddle-point configuration play a role in determining the migration energy.
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