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Tight Binding Parameters by DFT mapping

By Yaohua Tan1, Michael Povolotskyi1, Tillmann Christoph Kubis1, Yu He1, Zhengping Jiang1, Gerhard Klimeck1, Timothy Boykin2

1. Purdue University 2. University of Alabama in Huntsville

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The Empirical Tight Binding(ETB) method is widely used in atomistic device simulations. The reliability of such simulations depends very strongly on the choice of basis sets and the ETB parameters. The traditional way of obtaining the ETB parameters is by fitting to experiment data,or critical theoretical bandedges and symmetries rather than a foundational mapping. A further shortcoming of traditional ETB is the lack of an explicit basis. Alternatively, a DFT mapping process which constructs TB parameters and explicit basis from DFT calculations can be applied. Here the ETB parameters by DFT mapping are listed.

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Researchers should cite this work as follows:

  • Yaohua Tan; Michael Povolotskyi; Tillmann Christoph Kubis; Yu He; Zhengping Jiang; Gerhard Klimeck; Timothy Boykin (2012), "Tight Binding Parameters by DFT mapping,"

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