中国物理B ›› 2012, Vol. 21 ›› Issue (1): 17101-017101.doi: 10.1088/1674-1056/21/1/017101
郭三栋, 刘邦贵
Guo San-Dong(郭三栋)† and Liu Bang-Gui(刘邦贵)
摘要: We use a modified Becke-Johnson exchange plus a local density approximation correlation potential within the density functional theory to investigate the electronic structures of Hg1-xCdxTe and In1-xGaxAs with x being 0, 0.25, 0.5, 0.75, and 1. For both of the two series, our calculated energy gaps and dielectric functions (real part ε1 and imaginary part ε2) are in agreement with the corresponding experimental results with x being between 0 and 1. The calculated zero-frequency refractive index varies greatly with x for Hg1-xCdxTe, but changes little with x for In1-xGaxAs, which is consistent with the real parts of their dielectric functions. Therefore, this new approach is satisfactory to describe the electronic structures and the optical properties of the semiconductors.
中图分类号: (Electron density of states and band structure of crystalline solids)