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- W2390172225 abstract "Based on first principles,brookite TiO2,RE / brookite TiO2 cell as the basic model,using the module of castep in software MS4.0 combining with software ATK,this paper calculated the state density,crystal energy,energy gap and other parameters of 17 kinds of rare earth / brookite TiO2.The results show that,with the exception of Sc and Y,other rare earth elements are conducive to reduce the energy gap of brookite TiO2,corresponding to the 4 f electronic structure.Sc and Y are conducive to reduce the crystal energy of brookite TiO2,which is conducive to reduce the energy in synthesis." @default.
- W2390172225 created "2016-06-24" @default.
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- W2390172225 date "2010-01-01" @default.
- W2390172225 modified "2023-09-27" @default.
- W2390172225 title "First Principles Calculations of Rare-earth Doped TiO_2" @default.
- W2390172225 hasPublicationYear "2010" @default.
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