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

Authors S.A. Kalkuta

Institute of Magnetism NAS of Ukraine and MESYS of Ukraine, 36-b, Vernadskogo Blvd., 03142 Kyiv, Ukraine

Е-mail kalk@imag.kiev.ua
Issue Volume 4, Year 2012, Number 4
Dates Received 21 October 2012; revised manuscript received 26 December 2012; published online 29 December 2012
Citation English version unavailable
PACS Number(s) 66.30. – h, 64.70.Kb
Keywords Ab-initio calculations, Crystal structure (8) , Lanthanum lithium titanate, Ionic conductivity, The energy barrier.
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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