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First-principles calculations on implanted TiO2by 3d transition metal ions

✍ Scribed by XingGang Hou; MeiDong Huang; XiaoLing Wu; AnDong Liu


Book ID
107363354
Publisher
Science in China Press (SCP)
Year
2009
Tongue
English
Weight
634 KB
Volume
52
Category
Article
ISSN
1672-1799

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## Abstract Self‐consistent band structure and density of states calculations were performed for the pure alumina (corundum phase) and the aluminates α‐Al~2–__x__~ T__~x~__ O~3~ where T is a transition metal and stands for Sc, Y, La and Ac with __x__ = 0.5. In this study we have employed the full p