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- W2355440167 abstract "We calculated three models of cubic SrTiO3 by first-principles based upon the density function theory(DFT).With Ti atoms moving along the fractional coordinates of Z axis,the electronic structure which are the energy band,density of states and Milliken charge population of cubic SrTiO3 are influenced.The calculation results show that,with the Ti atomic moving coordinates Z,the electrons of O atom gradually are transferred to Ti atoms,which made the partial electronic energy of O increase,partial electronic energy of Ti decrease,of the valence and conduction bands overlap,and band gap disappear.Or in other words,Ti atom could strongly influence the electronic structure of SrTiO3." @default.
- W2355440167 created "2016-06-24" @default.
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- W2355440167 date "2014-01-01" @default.
- W2355440167 modified "2023-09-26" @default.
- W2355440167 title "Effects of Ti Atomic Location on the Electronic Structure of Cubic SrTiO_3" @default.
- W2355440167 hasPublicationYear "2014" @default.
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