臺灣博碩士論文加值系統

在此呈現一個使用鍵結軌域模型來計算纖維鋅礦（wurtzite）結構之電子能帶的簡易理論方法。由於此方法可以非常準確的複製最低能量導帶，以及能量最高的三個價帶，故可用以研究許多問題，如混合效應、外場效應（電場、磁場、非軸向應力等）。這個方法和緊密束缚法相當類似，然而此方法更簡單且可以節省更多的運算時間。

A simple theoretical method for calculating electronic band structures of wurtzite materials based on the bond-orbital models 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.

第一章 前言 ……………………………………………3
第二章 理論與塊材計算 ………………………………6
2-0 Hamiltonian ……………………………………… 7
2-1 Geometry ………………………………………… 14
2-2 Phase-term ……………………………………… 16
2-3 Matrix Elements …………………………………20
2-4 Parameters ……………………………………… 59
第三章 超晶格的計算 ……………………………… 66
3-1 Unit Cell …………………………………………67
3-2 Layer Orbital ……………………………………69
3-3 Hamiltonian ………………………………………72
第四章 結果與討論 ………………………………… 74
4-1 Bulk Caculation …………………………………75
4-2 Superlattices Caculation …………………… 83
第五章 總結 ………………………………………… 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

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[2] J. C. Slater and G. F. Koster, Phys. Rev. 94, 1498–1524 (1954)
[3] Yia-Chung Chang, Phys. Rev. B 37, 8215 (1988)
[4] 參閱李姿瑤, 國立中山大學物理系碩士論文 14–16 (2001)