Ab-initio Simulation Structure of the Compound La0.5Li0.5TiO3
Electronic Archive of Sumy State University
Переглянути архів Інформація| Поле | Співвідношення | |
| Title |
Ab-initio Simulation Structure of the Compound La0.5Li0.5TiO3
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| Creator |
Kalkuta, S.A.
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| Subject |
Ab-initio calculations
Crystal structure Lanthanum lithium titanate Ionic conductivity The energy barrier |
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| Description |
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 |
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| Publisher |
Сумський державний університет
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| Date |
2013-03-04T08:37:12Z
2013-03-04T08:37:12Z 2012 |
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| Type |
Article
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| Identifier |
S.A. Kalkuta, J. Nano- Electron. Phys. 4 No 4, 04020 (2012)
http://essuir.sumdu.edu.ua/handle/123456789/30276 |
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| Language |
ru
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