Can anyone suggest the exact method to calculate Single-Band Effective Mass Hamiltonian for Germanane chair structure?

13 September 2020 1 5K Report

Hi all,

Currently I am working on NEGF methodology. I read the atomistic Hamiltonian calculation method. But I need to know the method to generate single-band effective mass Hamiltonian for semiconductors with atoms arranged in honeycomb structure like hBN, chair-Germanane which has two different atoms per unit cell.

Huang-Hsiang Lin

Could it be similar to the graphene model? One can use the tight-binding model with LCAO approximation to build the 2x2 matrix in terms of the localized Wannier orbitals.

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