Author:
Luo Zui-Fen ,Cen Wei-Fu ,Fan Meng-Hui ,Tang Jia-Jun ,Zhao Yu-Jun , , ,
Abstract
BiTiO3 of C1 C1 structure is found to be the most stable phase according to our first-principles calculations for nine possible structures, with corresponding optimized crystal parameters of a=b=5.606 Å, c=9.954 Å; α=β=105.1°, γ=61.2°. Subsequently, we have investigated the electronic and optical properties of BiTiO3 in C1C1 structure. It is found that BiTiO3 is a semiconductor with an indirect band gap with its energy band near Fermi level being dominated by O-2p and Ti-3d levels. Additionally, the dielectric function, refractive index, and reflectivity of BiTiO3 are also calculated, and it is shown that the optical properties of BiTiO3 are nearly isotropic.
Publisher
Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences
Subject
General Physics and Astronomy
Reference22 articles.
1. Yang X W, Yan Y P, Han L X, Zeng Y W 2011 Journal of Nanjing University of Technology (Natural Science Edition) 33 41 (in Chinese) [杨晓伟, 阎玉萍, 韩龙祥, 曾燕伟 2011 南京工业大学学报(自然科学版) 33 41]
2. Xu X H, Yao W F, Zhang Y, Zhou A Q, Hou Y, Wang M 2005 Acta Chim. Sin. 63 5 (in Chinese) [许效红, 姚伟峰, 张寅, 周爱秋, 侯云, 王民 2005 化学学报 63 5]
3. Wei W, Dai Y, Huang B B 2009 J. Phys. Chem. C 113 5658
4. Murugesan S K, Muhammad N H, Yanfa Y, Mowafak M J, Vaidyanathan S 2010 J. Phys. Chem. C 114 10598
5. Du X F, Chen I W 1998 J. Am. Ceram. Soc. 81 3253
Cited by
5 articles.
订阅此论文施引文献
订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献