摘要
采用基于密度泛函理论的第一性原理赝势平面波方法,对单斜BiScO_3和BiCrO_3的电子结构和光学性质进行了比较研究.结果表明:BiScO_3为无磁绝缘体,带隙为直接带隙,BiCrO_3为间接带隙磁性半导体;BiScO_3和BiCrO_3都不吸收能量小于1.02 eV的光子,BiScO_3吸收可见光的能力强于BiCrO_3.
The energy bands, densities of states and optical properties of BiScO3 and BiCrO3 are investigated by using the plane wave uhrasoft pseudopotential method based on the first - principles density functional theory. The calculated energy bands indicate that BiScO3 is an insulator with a direct band gap and nonmagnetic proper- ty. Whereas BiCrO3 is a magnetic semiconductor with an indirect band gap. The valence energy band in BiScO3 （ or BiCrO3 ） is dominated by O - 2p and Sc - 3d （ or Cr - 3d） levels. In addition, the calculations of optical properties for BiScO3 and BiCrO3 crystals show that both crystals do not absorb photons less than 1.02 eV in en- ergy. The visible light absorbing ability of BiCrO3 is stronger than that of BiScO3.
出处
《原子与分子物理学报》
北大核心
2017年第4期722-727,共6页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金(11174082,51266002)
贵州省科学技术基金(黔科合J字LKM[2013]15号,黔科合LH字[2015]7218)
