Orthogonal and Non-Orthogonal Tight Binding Parameters for III–V Semiconductors Nitrides

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• 作者：A. S. Martins ; C. E. Fellows
• 关键词：Electronic structure ; III ; V nitrides ; Tight ; binding ; Band structure ; Monte Carlo
• 刊名：Brazilian Journal of Physics
• 出版年：2016
• 出版时间：December 2016
• 年：2016
• 卷：46
• 期：6
• 页码：621-627
• 全文大小：347 KB
• 刊物类别：Physics and Astronomy
• 出版者：Springer New York
• ISSN：1678-4448
• 卷排序：46

文摘

A simulated annealing (SA) approach is employed in the determination of different tight binding (TB) sets of parameters for the nitride semiconductors AlN, GaN and InN, as well their limitations and potentialities are also discussed. Two kinds of atomic basis set are considered: (i) the orthogonal sp3s∗ with interaction up to second neighbors and (ii) a spd non-orthogonal set, with the Hamiltonian matrix elements calculated within the Extended Hückel Theory (EHT) prescriptions. For the non-orthogonal method, TB parameters are given for both zincblend and wurtzite crystalline structures.