Ab-initio Simulation Structure of the Compound La0.5Li0.5TiO3
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 lithi...
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| Main Author: | |
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| Format: | Article |
| Language: | English |
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Sumy State University
2012-12-01
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| Series: | Журнал нано- та електронної фізики |
| Subjects: | |
| Online Access: | http://jnep.sumdu.edu.ua/download/numbers/2012/4/articles/jnep_2012_V4_04020.doc |
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| Summary: | 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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| ISSN: | 2077-6772 |