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- W2390187938 abstract "We calculated effect of the electronic band structure,density of state,Mulliken Charge population and optical properties by first-principles based upon the density function theory(DFT),resulting from the lattice distortion of cubic BaZrO3.The calculation results show that,with Zr atoms moving along the fractional coordinates of Z axis,the degree of distortion of cubic BaZrO3 become more serious and the electrons of O atoms are gradually transferred to Zr atoms,which made the partial electronic energy of O increase,partial electronic energy of Zr decrease,resulting in the valence and conduction bands overlap,and band gap disappear.Or in other words,lattice distortion of Zr atom of BaZrO3 could strongly influence the electronic structure and optical properties." @default.
- W2390187938 created "2016-06-24" @default.
- W2390187938 creator A5001326009 @default.
- W2390187938 date "2014-01-01" @default.
- W2390187938 modified "2023-09-23" @default.
- W2390187938 title "Study of the Influence of Electronic Structure and Optical Properties of BaZrO_3 Lattice Distortion Based on the First-principle" @default.
- W2390187938 hasPublicationYear "2014" @default.
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