中文摘要在此呈现一个使用键结轨域模型来计算纤维锌矿（wurtzite）结构.PDF

來 wurtzite 易理論 量 量 力缚類 更省更 Abstract A simple theoretical method for calculating electronic band structures of wurtzite materials based on the bond-orbital model is presented. This method can be used to study many problems such as band mixing and effects of external fields (electric field, magnetic field, and unaxial stress, etc.), since it can reproduce fairly accurate lowest conduction-band and top three valence-band structures. This method is very similar to LCAO method; however, it is much simpler and requires less computational effort than LCAO method. Keywords: bond-orbital model wurtzite structures mixing effect 1 錄 ……………………………………………………. 3 理論 ………………………………………. 6 2-0 Hamiltonian ………………………………………….. 7 2-1 Geometry ……………………………………………. 14 2-2 Phase-term …………………………………………... 16 2-3 Matrix Elements ……………………………………..20 2-4 Parameters …………………………………………...59 …………………………………………66 3-1 Unit Cell ……………………………………………...67 3-2 Layer Orbital ………………………………………...69 3-3 Hamiltonian …………………………………………..72 論 …………………………………………….74 4-1 Bulk Caculation ………………………………………75 4-2 Superlattices Caculation ……………………………..83 ……………………………………………………..90 Reference ………………………………………………………….91 Appendix A Diagonal Code Used in 2-0 …………………………………. 92 B Bulk Caculation ……………………………………………... 94 C Subroutine Bridge …………………………………………... 100 D Execution …………………………………………………… 102 E Superlattices Caculation …………………………………… 104 F Subroutine SUBlayerH …………………………………….. 107 2 GaN A