A DFT+U Study On The Structural And Electronic Properties Of BeZnO alloys

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/).

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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  -