Defect and dopant properties of MgTa2O6

C Tealdi, M S Islam, L Malavasi, G Flor

Research output: Contribution to journalArticlepeer-review

28 Citations (SciVal)

Abstract

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.
Original languageEnglish
Pages (from-to)4359-4367
Number of pages9
JournalJournal of Solid State Chemistry
Volume177
Issue number11
DOIs
Publication statusPublished - 2004

Bibliographical note

ID number: ISI:000225508800070

Fingerprint

Dive into the research topics of 'Defect and dopant properties of MgTa2O6'. Together they form a unique fingerprint.

Cite this