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The general answer to your question is that it depends on what scientific question you are wanting to answer. However, since you're interested in thermoelectric properties, the material you're studying is probably a semiconductor and has a band-gap. This means that the conductivity is essentially zero unless you dope it, so using the undoped Fermi energy ...


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GUI4dft - A SIESTA oriented GUI GUI4dft is a new Graphical User Interface for Density Functional Theory for users of SIESTA. GUI4dft is written in Python language, falls under an MIT license and is a free cross-platform software. GUI4dft allows the user to work with standard SIESTA files and prepare manuscript-quality figures of the atomic structure and ...


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