Year: 2013
Author: Zhi-Jie Fang, Man Mo, Ji-Zhen Zhu, Xiu-Yan Zhang, Zheng-Lin Li
Journal of Atomic and Molecular Sciences, Vol. 4 (2013), Iss. 2 : pp. 169–175
Abstract
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.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.051512.060312a
Journal of Atomic and Molecular Sciences, Vol. 4 (2013), Iss. 2 : pp. 169–175
Published online: 2013-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 7
Keywords: $CuYO_2$ band structure first-principle method.