A computational study of cation defects in LaGaO3

De Souza, R. A.; Maier, J.

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A computational study of cation defects in LaGaO₃

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De Souza, R. A.
Department Physical Chemistry of Solids (Joachim Maier), Max Planck Institute for Solid State Research, Max Planck Society;

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Maier, J.
Department Physical Chemistry of Solids (Joachim Maier), Max Planck Institute for Solid State Research, Max Planck Society;

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Citation

De Souza, R. A., & Maier, J. (2003). A computational study of cation defects in LaGaO₃. Physical Chemistry Chemical Physics, 5(4), 740-748.

Cite as: https://hdl.handle.net/21.11116/0000-000E-F97B-0

Abstract

Static lattice simulation techniques were used to calculate the
energetics of intrinsic defect generation, impurity
incorporation and cation migration in the perovskite oxide
LaGaO3. The calculations indicate that the formation of cation
vacancies is energetically favoured over the formation of
cation interstitials; expressions for the generation energies
of lanthanum vacancies and of gallium vacancies are derived for
several Brouwer regimes. Divalent and trivalent impurity
cations with ionic radii smaller than 0.8 Angstrom in sixfold
coordination are predicted to substitute preferentially for
Ga3+. The migration energies of both native and impurity
cations were determined. Simple models describing the migration
energetics are proposed.