物理学报Issue(14)：1-7,7.DOI:10.7498/aps.64.147102
BiTiO3电子结构及光学性质的第一性原理研究∗
First-principles study of electronic and optical prop erties of BiTiO3
摘要
Abstract
BiTiO3 of C1C1 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.关键词
BiTiO3/电子结构/光学性质/第一性原理Key words
BiTiO3/electronic structure/optical property/first-principles引用本文复制引用
骆最芬,岑伟富,范梦慧,汤家俊,赵宇军..BiTiO3电子结构及光学性质的第一性原理研究∗[J].物理学报,2015,(14):1-7,7.基金项目
国家自然科学基金(批准号:11174082)和贵州省科学技术基金(批准号:黔科合J字LKM[2013]15号)资助的课题.@@@@* Project supported by the National Natural Science Foundation of China (Grant No.11174082), and the Science Technology Foundation of Guizhou, China (Grant No. LKM[2013]15) （批准号:11174082）
