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- W2332379972 abstract "We have investigated the migration of La 3+ and Sr 2+ by an A-site vacancy (V A ) mechanism in La 1-x Sr x MnO 3 (LSMO). Ab initio calculations determine migration barriers of 2.96 eV and 2.42 eV, for La 3+ and Sr 2+ , respectively, and that repulsion between Sr 2+ and V A is well-described by a screened electrostatic potential of the form E = 2.8 exp(-0.2r)/r eV, (r being separation in Å). Using these results to parameterize kinetic Monte Carlo (KMC) and analytical calculations for diffusion coefficients we find good agreement with experiment observations of A-site diffusivity in other perovskites. We use these results to consider the tendency for Sr 2+ to kinetically demix." @default.
- W2332379972 created "2016-06-24" @default.
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- W2332379972 date "2013-04-01" @default.
- W2332379972 modified "2023-09-23" @default.
- W2332379972 title "A-Site Diffusion in La<sub>1-x</sub>Sr<sub>x</sub>MnO<sub>3</sub>: Ab Initio and Kinetic Monte Carlo Calculations" @default.
- W2332379972 doi "https://doi.org/10.1149/05027.0097ecst" @default.
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