12. Wavefunction calculations

This section will introduce Wavefunction which can be used to calculate effects that are connected to the properties in the eigenvectors, such as disentangling the bands, calculating the projected DOS, the spatial DOS and the Berry curvature.

Note

For some of these properties, access to the Model-object is needed. As a it is not possible to store a Model, save the required data during the calculation.

Berry curvature Hamiltonian matrix is created.

Download this page as a Jupyter notebook

12.1. Berry

from pybinding.repository.group6_tmd import monolayer_3band
lat = monolayer_3band(name="MoS2")
wfc_area = pb.solver.lapack(pb.Model(lat, pb.translational_symmetry())).calc_wavefunction_area(
pb.make_area(*lat.reciprocal_vectors(), step=.1)
)
berry = pb.Berry(wfc_area)
series_area = berry.calc_berry()
series_area.area_plot()
lat.plot_brillouin_zone()
plt.show()

et voila