BiOIO_3和Bi_2(IO_4)(IO_3)_3晶体电子结构和光学性质研究

Study on the Electronic Structure and Optical Properties of BiOIO_3 and Bi_2(IO_4)(IO_3)_3 Crystals

采用基于密度泛函理论(DFT)的第一性原理方法对BiOIO_3和Bi_2(IO_4)(IO_3)_3两种碘酸铋非线性光学晶体的电子结构及光学性质-折射率及双折射率进行了计算研究。结果表明:采用GGA-PBE计算两者的禁带宽度分别为2.385eV和2.930eV;选用optados计算BiOIO_3和Bi_2(IO_4)(IO_3)_3化合物的折射率和双折射率,计算结果表明二者皆具有较大的双折射率。

The electronic structures, refractive indices and birefringences of BiOIO3 and Bi2 （IO4 ） （ IO3 ） 3 were investigated by first principle study based on the DFT. The result shows that the GGA-PBE bandgaps of BiOIO3 and Bi2 （IO4 ） （ IO3） 3 are 2. 385 eV and 2. 930 eV, respectively. The refractive indices and birefringences of BiOIO3 and Bi2 （IO4 ） （IO3 ）3 were calculated by optados method and it shows that the Bi2 （ IO4 ） （ IO3 ） 3 and BiOIO3 both have large birefringence.