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Oxygen vacancy in LiTiPO5 and LiTi2(PO4)3: A first-principles study

โœ Scribed by Li-Juan Chen; Yu-Jun Zhao; Jia-Yan Luo; Yong-Yao Xia


Book ID
108241859
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
378 KB
Volume
375
Category
Article
ISSN
0375-9601

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A first principles study of positively c
โœ Richard Nicolas; Girard Sylvain; Martin-Samos Layla; Boukenter Aziz; Ouerdane Yo ๐Ÿ“‚ Article ๐Ÿ“… 2008 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 225 KB

Using first principles calculations in a periodic amorphous silica supercell, we calculated the energies and the migration barriers of a positively charged oxygen vacancy in pure and germanium-doped silica. The results show that the puckered and dimer structures of the Si-E 0 and of the Ge-E 0 cente