Dear experts, My aim to calculate the deformation potential is for relaxation time measurement. For this I applied the strain method and noted the band edge energy value for VBM and CBM from the band structure. I found that VBM is exactly at Fermi energy at 0 and there is no any change with strain. So, I could not find the band energy edge of the VBM, which is essential in relaxation time calculation. I checked the calculation of this paper: [8] https://doi.org/10.1038/srep22778 I found that the band structure VBM lies exactly at 0, but the paper has reported differently; that may be for measuring deformation potential. The paper has mentioned this : Figure 2(a) presents the band edge energy (E edge ) values at the CBM and VBM for electrons and holes as a function of the uniaxial strain δ β assigned along the a-axis, respectively, exhibiting good linear dependence. Here, the average electrostatic potential 32 is set as a reference to obtain the absolute band edge shifts. The DP constant λ β values, as listed in Table 1, are similar for electrons (λ β = − 15.94 eV) and holes (λβ = − −14.51 eV). Now, my question is how to do this calculation for measuring band edge energy for VBM and CBM accurately?
On Sun, Feb 8, 2026 at 5:53 PM uchit chaudhary <[email protected]> wrote: > Dear experts, > > How to calculate the deformation potential in Wien2k? > > > > > Best Regards, > Wien2k user > uchit >
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