Electrical and optical properties of three BaTiO3 crystal phases by the first-principles study

Xinguo Ma; Zhiwen Liu; Youyou Guo; Yijing Ren

doi:10.1117/12.3052594

12 December 2024 Electrical and optical properties of three BaTiO₃ crystal phases by the first-principles study

Xinguo Ma, Zhiwen Liu, Youyou Guo, Yijing Ren

Author Affiliations +

Proceedings Volume 13446, Sixth International Conference on Optoelectronic Science and Materials (ICOSM 2024); 1344606 (2024) https://doi.org/10.1117/12.3052594
Event: 6th International Conference on Optoelectronic Science and Materials (ICOSM 2024), 2024, Hefei, China

Abstract

The study on the properties of barium carbonate in different crystal systems is play an important role for the evolution of electronic products requiring miniaturization and high performance. Here, the electrical and optical properties of BaTiO₃ crystal structures with three space groups (Pm3m, P4mm, and P4/mmm) were systematically studied using the first-principles method. The structural are confirmed to be stable by the Born criterion The evolution energy band structures under HSE06 functional were more consistent with other theoretical and experimental results compared to the PBE functional. The band gaps of BaTiO3 for Pm3m, P4mm, and P4/mmm space groups up to 3.42, 3.24, and 3.26 eV and exhibit indirect semiconductor behavior. The optical parameters show that the light absorption rate and loss function of all three BaTiO₃ were almost zero in the lower energy range. However, the tetragonal phase BaTiO₃ with P4/mmm space group has a lower light reflection rate and higher light refractive index compared to the tetragonal phase BaTiO₃ with P4/mmm and the cubic phase BaTiO₃ with Pm3m space group, indicating its potential application value in electro-optic modulation.

Citation Download Citation

Xinguo Ma, Zhiwen Liu, Youyou Guo, and Yijing Ren "Electrical and optical properties of three BaTiO₃ crystal phases by the first-principles study", Proc. SPIE 13446, Sixth International Conference on Optoelectronic Science and Materials (ICOSM 2024), 1344606 (12 December 2024); https://doi.org/10.1117/12.3052594

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

;

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available

Members: $17.00

Non-members: $21.00 ADD TO CART

PROCEEDINGS
6 PAGES

DOWNLOAD PAPER SAVE TO MY LIBRARY

GET CITATION

RIGHTS & PERMISSIONS

Get copyright permission Get copyright permission on Copyright Marketplace

KEYWORDS

Crystals

Chemical species

Ferroelectric materials

Optical properties

Refractive index

Electrooptics

Barium

Show All Keywords

Keywords/Phrases

Search In:

Publication Years