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題 名 | The Electronic Properties of Trigonal and Amorphous Selenium |
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作 者 | 張振鵬; | 書刊名 | 和春學報 |
卷 期 | 4 1997.07[民86.07] |
頁 次 | 頁451-470 |
分類號 | 348 |
關鍵詞 | |
語 文 | 英文(English) |
英文摘要 | We study the density of states (DOS) of trigonal Selenium (t-Se) and amorphous Selenium (a-Se) by the embedded cluster method. The t-Se is modeled by a tight-binding Hamiltonian. The inter-chain van der Walls interaction and intra-chain first neighbor interaction, the intra-chain second neighbor interaction are all included in the tight-binding Hamiltonian. T-Se will be also exactly reduced to a small size cluster with no closed loop, which is immersed in an effective medium. Hence, the DOS of t-Se is relevant to local Green's function of the embedded cluster. The structure of a-Se consists of the eight-numbered rings and the long spiral chain structures. We consider the cluster with a suitable size has a lot of configurations resulting from the alternation of the dihedral angle as one proceeds from one atom to another. The local Green's function of a-Se is then approximated as the average of all possible configurations of the cluster. Meanwhile, the effective medium is generated simultaneously in the calculation of the average Green's function. The computational results of DOS for a-Se and t-Se are in excellent agreement with the experimental results. |
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