Defect and dopant properties of MgTa2O6 |
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Authors: | Cristina Tealdi Lorenzo Malavasi Giorgio Flor |
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Affiliation: | a Dipartimento di Chimica Fisica “M. Rolla”, Università degli Studi di Pavia, Viale Taramelli, No. 16, PV 27100, Pavia, Italy b Department of Chemistry, University of Surrey, Guildford, GU2 7XH, United Kingdom |
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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. |
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Keywords: | Magnesium Tantalate Atomistic Simulation Defect Chemistry |
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