Density Functional Approach to Study Electronic Structure of ZnO Single Crystal

@inproceedings{Mohammadi2013DensityFA,
  title={Density Functional Approach to Study Electronic Structure of ZnO Single Crystal},
  author={Azam Soltani Mohammadi and Seyed. Mahdy Baizaee and Hamdollah salehi},
  year={2013}
}
In this paper, we have performed first-principles calculations of electronic and structural properties of ZnO in racksalt (B1), zincblende (B3) and wurtzite (B4) phases. The results for the electronic density of states (DOS) show that the lower part of the valence band is dominated by the O-2s orbital and the upper part by the O-2p orbital in ZnO. Also it… CONTINUE READING