Visualizing Fermi surfaces

Fermi surfaces are generated from information from CASTEP calculations which is stored in the .bands output file. Fermi surfaces can be considered as the energy isosurfaces in reciprocal space.

To ensure that the generated Fermi surface(s) are reliable you must use as many k-points as computational resources will allow when setting up the calculation.

To create a Fermi surface

1. Choose Modules | CASTEP | Analysis from the menu bar to open the CASTEP Analysis dialog.
2. Select Fermi surface from the list of properties.
3. Ensure that the 3D Atomistic document to be analyzed is the active document.
4. Select the Band for which to display the Fermi surface.
5. Click the Import button.

To change the Fermi level used for the Fermi surface

1. Create a Fermi surface according to the steps above.
2. Open the Display Style dialog and select the Isosurface tab.
3. In the Generation section change the Isovalue. The Fermi surface will be updated appropriately.

See Also:

Analyzing CASTEP results
Requesting Fermi surface data
Fermi surface selection - CASTEP Analysis dialog
Fermi surface theory