To make the long story short, I wanted to 3D print Fermi surfaces as a gift for a solid state physicist friend of mine. The input is in the form of a “bxsf” file. As a toy model I experimented with
MgB
2
. The plot of energy range of each band is as follows.
For each band, I calculated the Fermi surface.

The Initial Aim

The initial aim of this project is to create a free and open source (e.g. GPLv3) Wolfram Language package to handle “bxsf” files. The goal at the moment is to 1) draw plots of energy ranges of bands and 2) plotting all Fermi surfaces. Later on we can consider other types of plots.

Next steps

Here I list some preliminary TODO points:
◼
  • A full parser for “bxsf” files.
    • ◼
  • Augmenting the energy data. (In some cases only a portion of energy values are provided in the k-space and the full data is to be constructed by symmetry operations like translation.)
    • ◼
  • Expressing the full “bxsf” data as an association.
    • ◼
  • Determining the lattice structure. A list of possible types and their formats are listed in the following Quantum Espresso Website.
    • ◼
  • Drawing the boundaries of the unit cell.
    • ◼
  • Fourier interpolation of data. (At the moment I am just using the “Interpolation[]” function).
    • ◼
  • Exporting the Fermi surface data, for other processes like 3D printing.
    • ◼
  • Automating the whole process and providing intuitive functions.

    • Contact

    If you would like to collaborate on this project, please email f.semih.dundar@gmail.com including a short bio. I would be happy to hear from you!