Dear Experts
I am working on a 2D material. I have calculated its electronic band Structure using Wannier90 (with HSE06 functional). Now I want to calculate the effective mass(m*) of that material. Please tell in detail how to calculate the m* of a 2D material whose band structure is calculated using wannier90.
Electronic band structure is calculated with quantum espresso and Wannier90 with in HSE functional.
Thanks and Regards
Neelesh Gupta
effective mass using W90 with HSE fun.
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erneelgupta
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Re: effective mass using W90 with HSE fun.
Dear Neelesh Gupta:
To the best of my knowledge, EPW can't calculate the effective mass directly.
Regarding how to calculate the effective mass: There are a few methods (for instance, finite difference method) and I think that there are some tools for this purpose (I don't know much about them and have no experience with them).
For the methods except for the finite difference method, in one of papers on Wannier90 (W90) (https://journals.aps.org/prb/abstract/1 ... .75.195121), there is a formula for the effective mass (See the section of II. WANNIER INTERPOLATION, C. Band gradient and Hessian), but I think that this is not coded in the W90 package.
Sincerely,
H. Lee
To the best of my knowledge, EPW can't calculate the effective mass directly.
Regarding how to calculate the effective mass: There are a few methods (for instance, finite difference method) and I think that there are some tools for this purpose (I don't know much about them and have no experience with them).
For the methods except for the finite difference method, in one of papers on Wannier90 (W90) (https://journals.aps.org/prb/abstract/1 ... .75.195121), there is a formula for the effective mass (See the section of II. WANNIER INTERPOLATION, C. Band gradient and Hessian), but I think that this is not coded in the W90 package.
Sincerely,
H. Lee