Simulation of the Atomic Structure and Distribution of Vacancies in the Ionic Conductor LaxCe1/2 – xLixTiO3

Authors S.A. Kalkuta

Institute of Magnetism NAS of Ukraine and MES of Ukraine, 36-b, Vernadskogo Blvrd., 03142 Kyiv, Ukraine

Е-mail [email protected]
Issue Volume 5, Year 2013, Number 4
Dates Received 18 April 2013; revised manuscript received 25 January 2014; published online 31 January 2014
Citation S.A. Kalkuta, J. Nano- Electron. Phys. 5 No 4, 04078 (2013)
PACS Number(s) 66.30. – h, 64.70.Kb
Keywords Ab-initio calculations, Crystal structure (8) , Lithium vacancies, Ionic conductivity, Monte-Carlo simulation.
Annotation The atomic and electronic structure of the ion conductor La0.25Ce0.25Li0.25TiO3 with ab-initio method FLAPW-GGA was studied. The pair interaction potentials of lithium ions were obtained. Dependences of the concentration of vacancies on the concentration of lithium ions at different temperatures in the compounds LaxCe0.5 – xLixTiO3 and La(2 – x)/3LixTiO3 were obtained by the Monte-Carlo method. It is shown that the amount of lithium vacancies participating in the conductivity is significantly higher in the compound La0.25Ce0.25Li0.25TiO3.

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