Proceedings of the 5th International Conference on Information Engineering for Mechanics and Materials

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The effect of oxygen vacancy on structures and optical properties of the lead-free Ba0.5Sr0.5TiO3 by first-principles calculation

Authors
Hanjiang Xiu, Wenlong Yang, Jiaqi Lin, Junsheng Han, Yu Wang, Li Wang, Landi Li, Haidong Li, Hongguo Sun
Corresponding Author
Jiaqi Lin
Available Online July 2015.
DOI
10.2991/icimm-15.2015.154How to use a DOI?
Keywords
Barium strontium titanate (BST); O vacancy; optical properties; first-principles
Abstract

The structural and optical properties of lead-free Barium strontium titanate Ba0.5Sr0.5TiO3 with oxygen vacancies (BST-O) were investigated by first-principles calculations of density functional theory. The results show that the O vacancy has significant influence on the electronic structure and optical performance of the materials. The structures generate a phase transition from cubic to tetragonal phase, when an O atom has removed from the pure Ba0.5Sr0.5TiO3 (BST). The electron density conformation is distributed, which induce conspicuous distortion of the oxygen octahedron. The calculated optical properties, complex dielectric function, refractive index, absorption coefficient, show that the absorption spectra of the BST-O have multimodality and smaller amplitude by comparing with ideal BST. And the oxygen vacancy lead the increase of refractive index and the decrease of absorption coefficient in visible light frequency region (1.59~3.11 eV), the optical anisotropism is also found in the BST-O.

Copyright
© 2015, 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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Volume Title
Proceedings of the 5th International Conference on Information Engineering for Mechanics and Materials
Series
Advances in Engineering Research
Publication Date
July 2015
ISBN
10.2991/icimm-15.2015.154
ISSN
2352-5401
DOI
10.2991/icimm-15.2015.154How to use a DOI?
Copyright
© 2015, 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

risenwbib
TY  - CONF
AU  - Hanjiang Xiu
AU  - Wenlong Yang
AU  - Jiaqi Lin
AU  - Junsheng Han
AU  - Yu Wang
AU  - Li Wang
AU  - Landi Li
AU  - Haidong Li
AU  - Hongguo Sun
PY  - 2015/07
DA  - 2015/07
TI  - The effect of oxygen vacancy on structures and optical properties of the lead-free Ba0.5Sr0.5TiO3 by first-principles calculation
BT  - Proceedings of the 5th International Conference on Information Engineering for Mechanics and Materials
PB  - Atlantis Press
SP  - 830
EP  - 836
SN  - 2352-5401
UR  - https://doi.org/10.2991/icimm-15.2015.154
DO  - 10.2991/icimm-15.2015.154
ID  - Xiu2015/07
ER  -