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

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Title	Ab-initio Simulation Structure of the Compound La0.5Li0.5TiO3
Authors	Kalkuta, S.A.
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Keywords	Ab-initio calculations Crystal structure Lanthanum lithium titanate Ionic conductivity The energy barrier
Type	Article
Date of Issue	2012
URI	http://essuir.sumdu.edu.ua/handle/123456789/30276
Publisher	Сумський державний університет
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Citation	S.A. Kalkuta, J. Nano- Electron. Phys. 4 No 4, 04020 (2012)
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. When you are citing the document, use the following link http://essuir.sumdu.edu.ua/handle/123456789/30276
Appears in Collections:	Журнал нано- та електронної фізики (Journal of nano- and electronic physics)