Method to calculate, effective mass of any 2D material of Graphene family using Wannierised Band structure with HSE06 functional at Dirac point (linear dispersion).
Hello Neelesh Gupta ,
The effective mass is a tensor quantity determined by taking the second derivative of energy as (written in Latex):
[m_{ij,n}]^{-1} = \frac{1}{\hbar^2}\frac{\partial^2 E_n}{\partial k_i \partia k_j}
That is, to determine the effective mass along a particular direction in momentum space (k) and at a particular band index (n), you need to know the energy dependence of the band structure. You can get his quantity along particular directions in momentum space by calculating the band structure along those directions, using Wannier functions if you like, and taking the second order numerical derivative. Taking the derivative should be done with care as band crossings and the spacing in momentum space could play a roll in the resulting value of the effective mass.
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