Electronic Bandstructure¶
Non-Scalar Electronic
The electronic bandstructure of a material describes the range of energies that an electron may have within a crystal (called energy bands) 1.
Example¶
Electronic bandstructure calculations can be performed with an appropriate Workflow. The results are portrayed in the Results Tab of Job Viewer in the form of a dispersion curve, as illustrated in the graphic below. The visual contains the bandstructure calculated on the path "Г-X-W-K-Г-L-U-W-L-U-X" with indirect band gap realized between k-points at [0.0,0.0,0.0] and [0.4,0.0,0.4] with the value of 0.601. Similarly, the direct gap of 2.422 is found at the gamma point.
Path in the reciprocal space¶
This dispersion plot covers the desired path in the reciprocal space of the Brillouin Zone, with its corresponding Greek letter labels indicating special symmetry points. The energy along the vertical axis is scaled relative to the Fermi energy of the material (red dashed line), marking the highest occupied energy level.
Export as Image¶
The possibility to export the graph is offered as mentioned here.
Energy Eigenvalues¶
The list of energy eigenvalue solutions, corresponding to each k-point in the reciprocal path under investigation, can be inspected by expanding the "Eigenvalues" section, using the three-dotted button at the bottom of the panel. Information about the weight, net electron spin, and electron occupation numbers for each solution is also included here.
Schema¶
The JSON schema and an example representation for this property can be found here.