FIRST PRINCIPLES CALCULATION OF THE BAND STRUCTURE OF CdTe AND HgTe
CdTe和HgTe能带结构的第一性原理计算

The electronic band structures of CdTe and HgTe were calculated with FLAPW method based on first Principles density functional theory. The Brent method was introduced to optimize the lattice constant. In comparison with conventional methods the Brent method can give more accurate and faster result. The result of band structure and density of state presented here well agree with experiment, moreover the results based on LSDA and GGA are compared and discussed.