Defect and dopant properties of MgTa2O6
Tealdi, C., Islam, M. S., Malavasi, L. and Flor, G., 2004. Defect and dopant properties of MgTa2O6. Journal of Solid State Chemistry, 177 (11), pp. 4359-4367.
Related documents:This repository does not currently have the full-text of this item.
You may be able to access a copy if URLs are provided below.
Atomistic computer simulation techniques have been used, for the first time, to reproduce the crystal structure of MgTa2O6 and to investigate the defect chemistry and dopant properties of this material. The calculated defect energetics suggest that the concentration of intrinsic atomic defects in this phase is insignificant and that the system is probably stable to both oxidation and reduction. Dopant solution energy versus ion size trends are found for both isovalent and aliovalent dopant incorporation at Mg and Ta sites. Divalent dopants (e.g. Ca, Cu) preferentially occupy the Mg site whereas dopants with higher charge (e.g. Sc, Zr, Nb) are more favorable on the Ta site. High migration activation energies (> 2 eV) predict limited ionic conductivity in this material. (C) 2004 Elsevier Inc. All rights reserved.
|Creators||Tealdi, C., Islam, M. S., Malavasi, L. and Flor, G.|
|Departments||Faculty of Science > Chemistry|
|Additional Information||ID number: ISI:000225508800070|
Actions (login required)