Hello,

I’m interested in using kwant to look at transport beyond the effective mass approximation. To that end, I’ve entered a Hamiltonian that reproduces silicon’s band structure [specifically, the k.p Hamiltonian from M. Cardona and F. H. Pollak, Phys. Rev. 142, 530 (1966)] into a 1D kwant lattice.

When I plot the bands in the leads using kwant.plotter.bands, at first it looks nothing like Si’s band structure (see lead_bands.pdf, attached). However, when zoomed in to an appropriate k range for Si, Si’s band structure is there as expected (see lead_bands_zoom.pdf, attached). To be more specific, this is Si’s band structure in the (100) direction, which is what I was aiming for.

However, this is still useless for transport because kwant calculates transmission as a function of energy for all k values – including k values that are meaningless for Si and need to be excluded from the calculation.

So, I think that my question boils down to: is there a reasonably simple way to restrict the range of k values that kwant considers? If not, can you think of another way to hack a full band structure into kwant?

Thanks.

-Leon

PS. Just to preempt some non-helpful answers: I am not interested in replies along the lines of “You couldn’t possibly need to include the full band structure. Just use an effective mass.” I have good reasons to want to include the full band structure.