[Wannier] Extracting silicene TB Hamiltonian from whole Hamiltonan of system

[Riemann Derakhshan]

Dear WANNIER90 developers and users,

Hope You are doing well.

A system which I’ve considered comprised silicene on Halogen passivated SI
111 surface. I want to extract Tight Binding (TB) Hamiltonian of only
silicene layer from whole Hamiltonian of the system. I could do it by
WANNIER90 in the absences of spin-orbit interaction (SOI) by sp3 hybridized
orbitals on each Si atoms of silicene as projections. By turning the SOI
on, however, I’ve increased energy cut-off from 40(Ry) to 60(Ry) and
k-point sampling from 20 20 1 to 36 36 1, but I couldn’t get the correct
interpolated band structure of only silicene layer and its TB Hamiltonian,
accordingly. Also, I’ve used other projections (one Pz orbital in each Si
atom from silicene and sp2 hybridized orbitals in middle of Si-Si bonds
with its nearest neighbors). In this case spreading of Wannier functions
were so large. Herewith I’ve attached my QE and WANNIER90 input files for
Your consideration. Would you do a favor by giving me any guidance to fix
this problem? It would be a great help and I’ll appreciate it.

Yours Sincerely,

Riemann
-- 
Physics Department of Damghan University
Tel : +98 938 903 6759
P.O.Box:36716-41167
Damghan, Iran



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