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VLSI Design
Volume 13 (2001), Issue 1-4, Pages 63-68

Simplex Algorithm for Band Structure Calculation of Noncubic Symmetry Semiconductors: Application to III-nitride Binaries and Alloys

1Dipartimento di Elettronica, Politecnico di Torino, corso Duca degli Abruzzi 24, Torino I-10129, Italy
2Microelectronics Research Center, Georgia Institute of Technology, 791 Atlantic Drive NW, Atlanta, GA 30332-0269, USA

Copyright © 2001 Hindawi Publishing Corporation. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


A set of software tools for the determination of the band structure of zinc-blende, wurtzite, 4H, and 6H semiconductors is presented. A state of the art implementation of the nonlocal empirical pseudopotential method has been coupled with a robust simplex algorithm for the optimization of the adjustable parameters of the model potentials. This computational core has been integrated with an array of Matlab functions, providing interactive functionalities for defining the initial guess of the atomic pseudopotentials, checking the convergence of the optimization process, plotting the resulting band structure, and computing detailed information about any local minimum. The results obtained for wurtzite-phase III-nitrides (ALN, GaN, InN) are presented as a relevant case study.