摘要
运用第一性原理中的密度泛函理论理论及平面波赝势法,对斜六方相的BiFeO3的电子结构、态密度及光学性质进行了计算。结果表明,在可见光范围内,当入射光波长处于390~410nm波段时,吸收效果最好,这与实验上发现光电流最强的入射光波段相一致。此时对应的电子跃迁是从O 2p（向上）态的占据轨道向Fe 3d（向下）态的空轨道跃迁。
The electronic structure was reported,density of states and the optical properties of the rhombohedral bismuth ferrite ceramics using the local spin density approximation and Hubbard of the plane wave of the first principles ultrasoft pseudo-potential method.The calculation results show that the calculated properties are accurate and reliable.The absorption effect is the best when the incident light wavelengths range from 390 to 410nm in the visible range.This is agreement with the experimental result which photocurrent is strongest in green range.And the corresponding the electronic transition is from O 2p（up）to Fe 3d（down）state when stable photocurrent produce in the photovoltaic effect for BiFeO3.At the same time,the calculated results can also provide some help for the experimental results.
出处
《青岛大学学报（自然科学版）》
CAS
2015年第2期25-29,共5页
Journal of Qingdao University(Natural Science Edition)
基金
国家自然科学基金(批准号:11104125)资助
supported by the National Natural Science Foundation of China(Nos.11104152 and 21273122)
关键词
第一性原理
BiFeO3陶瓷
电子性质
态密度
光学性质
the first principle calculation
BiFeO3ceramic
electronic structure
density of states
optical properties
hubbard
