@Article{JAMS-4-169,
author = {Fang , Zhi-JieMo , ManZhu , Ji-ZhenZhang , Xiu-Yan and Li , Zheng-Lin},
title = {The First-Principle Study on Wide-Gap Semiconductor Material $CuYO_2$},
journal = {Journal of Atomic and Molecular Sciences},
year = {2013},
volume = {4},
number = {2},
pages = {169--175},
abstract = {<p style="text-align: justify;">Using the first-principle method within the generalized gradient approximation, this paper studies the bands structure, structural parameters, and state densities of wide-gap semiconductor material $CuYO_2.$ The calculated results show that, the valence band of $CuYO_2$ mainly compose of $3d$ of $Cu,$ and $2p$ of $O;$ while the conduction band mainly compose of $3d$ of $Y.$ Through the $+U$ correction, with the increasing of the value of $U,$ the conduction band and valence band of $CuYO_2$ become split, the peak of $3d$ of $Y$ move towards high energy area, which induce to the enlarge of conduction band area and band gap; in addition, the minimum of conduction band is transfer $L$ point into $\Gamma$ point when the value of $U$ is 2eV, which show $+U$ method mainly correct the conduction band of $CuYO_2$ so that improve the calculated value of band gap.</p>},
issn = {2079-7346},
doi = {https://doi.org/10.4208/jams.051512.060312a},
url = {http://global-sci.org/intro/article_detail/jams/8245.html}
}