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 CuYO2. The calculated results show that, the valence band of CuYO2 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 CuYO2 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 Γ point when the value of U is 2eV, which show +U method mainly correct the conduction band of CuYO2 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: CuYO2 band structure first-principle method.
Author Details
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