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Ab-initio Simulation Structure of the Compound La0.5Li0.5TiO3

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Author(s): S.A. Kalkuta

Journal: Journal of Nano- and Electronic Physics
ISSN 2077-6772

Volume: 4;
Issue: 4;
Start page: 04020-1;
Date: 2012;
Original page

Keywords: Ab-initio calculations | Crystal structure | Lanthanum lithium titanate | Ionic conductivity | The energy barrie

ABSTRACT
Crystal structure of the ion conductor La0.5Li0.5TiO3 with high-precision ab-initio method FLAPW was studied. Total energies of six model ordered structures of La0.5Li0.5TiO3 with different type of distribution of lanthanum and lithium atoms were calculated. Energetically favorable position of lithium ions was defined. Paths of motion of lithium ions in the lattice and energy barrier that lithium ions have to overcome with this motion were found.
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