A DFT+U Study On The Structural And Electronic Properties Of BeZnO alloys
Authors
Deping Xiong, Miao He, Qu Wang, Zuyong Feng
Corresponding Author
Deping Xiong
Available Online February 2018.
- DOI
- 10.2991/ifmeita-17.2018.102How to use a DOI?
- Keywords
- BeZnO, DFT+U, bowing parameter
- Abstract
The structural and electronic properties of BeZnO alloys were investigated by DFT+U method, the Uo,p = 10.2eV for O 2p and UZn,d = 1.4eV for Zn 3d were obtained as the Hubbard U values, using this U values the calculated band-gaps of ZnO and BeO are well consistent with the experimental values.The lattice constant a and c, total energies, band-gaps as well as formation enthalpies were calculated for BexZn1-xO alloys with Be concentration varying from 0 to 0.375. The calculated lattice constants comply with the Vegard's law well, and the band-gap bowing parameter is about 5.2eV, the formation enthalpies exhibit a net increase with Be concentration increasing, higher formation enthalpies imply it is more difficult for higher Be doping level.
- Copyright
- © 2018, the Authors. Published by Atlantis Press.
- Open Access
- This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).
Cite this article
TY - CONF AU - Deping Xiong AU - Miao He AU - Qu Wang AU - Zuyong Feng PY - 2018/02 DA - 2018/02 TI - A DFT+U Study On The Structural And Electronic Properties Of BeZnO alloys BT - Proceedings of the 2nd International Forum on Management, Education and Information Technology Application (IFMEITA 2017) PB - Atlantis Press SP - 585 EP - 590 SN - 2352-5398 UR - https://doi.org/10.2991/ifmeita-17.2018.102 DO - 10.2991/ifmeita-17.2018.102 ID - Xiong2018/02 ER -