*Deformation Potential Calculation Process*
The goal of a deformation potential (DP) calculation is oftentimes to
compute a relaxation time (𝜏).
The article at [1] contains an equation (4) for relaxation time:
/𝜏/ = /μm/*//e/
where /μ/ is the mobility, /m/* is the effective mass, and /e /is the
electron charge.
One step in the DP calculation is to determine effective masses. In
order to do that, a method of calculation for the effective masses has
to be chosen.
One method could be to use the parabolic approximation [2]. This method
is used in the WIEN2k article at [3].
Another method could be to use mstar [4]. This method is used in the
WIEN2k article at [5].
There may be other methods published in literature that you could select.
Another step in the DP calculation is to calculate the mobility. First,
you must chose an appropriate mobility equation for your structure.
A few mobility equation examples follow.
The article at [6] has an equation (7) for an isotropic 2D semiconductor:
/μ/ = 2*/e/*/ħ/^3*C11/[kB*T*(/m/*)^2*(E1)^2]
The article at [7] has an equation (1) for a 1D structure:
/μ /=///e//*//ħ/^/2//*/C1D_c/[(2*π*kB*T)^(1/2)*|/m/_c*|^(3/2)*(E1c)^2]
The article at [8] has an equation (7) for a 3D structure:
/μ /= 2*(2*π)^(1/2)*/e/*/ħ/^4*Cii/[3*(kB*T)^(3/2)*(m*)^(5/2)*(E1_β)^2]
There are additional mobility equations published online that you may
find as a better selection for your structure.
The above mobility equations have in common the electron charge /e/, the
reduced Planck constant /ħ/, the Boltzmann constant kB, the temperature
/T/, the effective masses m*, the DP constants E1, and the elastic
constants C.
WIEN2k has different internal and external programs you may select from
for calculating elastic constants. There is Elast, ElaStic, and IRelast
[9]. There is also ElaTools as seen on the WIEN2k unsupported page
[10]. It looks like the WIEN2k article at [11] used IRelast for their
DP calculation.
The conduction and valance band constants for E1 can be extracted from
curving fitting the conduction band minimum (CBM) and valance band
maximum (VBM) energy versus strain data computed from multiple WIEN2k
calculations, respectively. I think Fig. 9 in the article at [12] could
be a good example of that.
Hopefully, the above helps. Unfortunately, I don't have a procedure
from beginning to end with all the commands used for a DP calculation
and have yet come across a document or video online for that. If a
person in the list as done an entire DP calculation, perhaps they will
be able to share additional information with you.
[1] https://doi.org/10.1039/C7RA08828K
[2]
https://www.mail-archive.com/[email protected]/msg11446.html
[3] https://doi.org/10.1016/j.mtcomm.2025.114321
[4] https://github.com/rubel75/mstar/wiki
[5] https://doi.org/10.1103/PhysRevMaterials.7.104602
[6] https://doi.org/10.1088/1757-899X/231/1/012116
[7] https://doi.org/10.1021/acsomega.1c03728
[8] https://doi.org/10.1038/srep22778
[9]
https://wien2k-algerien1970.blogspot.com/2016/09/summarization-of-calculation-of-elastic.html
[10] http://susi.theochem.tuwien.ac.at/reg_user/unsupported/
[11] https://doi.org/10.1088/1361-648X/ac431d
[12] https://doi.org/10.1016/j.rinp.2025.108312
Kind Regards,
Gavin
WIEN2k user
On 2/8/2026 5:08 AM, uchit chaudhary wrote:
Dear experts,
How to calculate the deformation potential in Wien2k?
Best Regards,
Wien2k user
uchit
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