TY - JOUR T1 - The First-Principle Study on Wide-Gap Semiconductor Material $CuYO_2$ AU - Fang , Zhi-Jie AU - Mo , Man AU - Zhu , Ji-Zhen AU - Zhang , Xiu-Yan AU - Li , Zheng-Lin JO - Journal of Atomic and Molecular Sciences VL - 2 SP - 169 EP - 175 PY - 2013 DA - 2013/04 SN - 4 DO - http://doi.org/10.4208/jams.051512.060312a UR - https://global-sci.org/intro/article_detail/jams/8245.html KW - $CuYO_2$, band structure, first-principle method. AB -

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.