A Study of the Electronic Structure and Elastic Properties for m-ZrO2 and -Bi2O3 Based on First-Principles Calculations under Ambient Pressure

DOI

10.2991/emim-17.2017.206How to use a DOI?

Keywords

First-principles calculation; Energy band; Elastic coefficient

Abstract

An investigation on the energy band structures, density of states, elastic coefficients and Debye temperature of monoclinic ZrO2 and monoclinic Bi2O3 at ambient pressure was investigated via first-principles calculations based on density functional theory (DFT). The calculation results from the energy band structures and density of states show that both of m-ZrO2 and a-Bi2O3 are separately indirect and direct band gap semiconductors materials. The band gap for m-ZrO2 and a-Bi2O3 are 3.67 eV and 2.05 eV respectively. The calculated results of elastic coefficients indicate that the monoclinic structures of ZrO2 and Bi2O3 are mechanically stable at ambient pressure. Moreover, the Debye temperature of m-ZrO2 and a-Bi2O3 are 385 and 392K.

Copyright

© 2017, 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  - Yue Wang
AU  - Xue Li
AU  - Chunjie Wang
PY  - 2017/04
DA  - 2017/04
TI  - A Study of the Electronic Structure and Elastic Properties for m-ZrO2 and -Bi2O3 Based on First-Principles Calculations under Ambient Pressure
BT  - Proceedings of the 7th International Conference on Education, Management, Information and Mechanical Engineering (EMIM 2017)
PB  - Atlantis Press
SP  - 1031
EP  - 1035
SN  - 2352-538X
UR  - https://doi.org/10.2991/emim-17.2017.206
DO  - 10.2991/emim-17.2017.206
ID  - Wang2017/04
ER  -