<!DOCTYPE html>
<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body>
<p><b>Deformation Potential Calculation Process</b></p>
<p>The goal of a deformation potential (DP) calculation is
oftentimes to compute a relaxation time (𝜏).</p>
<p>The article at [1] contains an equation (4) for relaxation time:</p>
<p><i>𝜏</i> = <span><i>μm</i>*/<i>e</i></span></p>
<p>where <span><i>μ</i></span> is the mobility, <i>m</i>* is the
effective mass, and <span><i>e </i></span>is the electron charge.</p>
<p>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.</p>
<p>One method could be to use the parabolic approximation [2]. This
method is used in the WIEN2k article at [3].</p>
<p>Another method could be to use mstar [4]. This method is used in
the WIEN2k article at [5].</p>
<p>There may be other methods published in literature that you could
select.</p>
<p>Another step in the DP calculation is to calculate the mobility.
First, you must chose an appropriate mobility equation for your
structure.</p>
<p>A few mobility equation examples follow.</p>
<p>The article at [6] has an equation (7) for an isotropic 2D
semiconductor:</p>
<p><i>μ</i> = 2*<i>e</i>*<span><i>ħ</i>^3*</span>C11/[kB*T*(<i>m</i>*)^2*(E1)^2]</p>
<p>The article at [7] has an equation (1) for a 1D structure:</p>
<p><i>μ </i>=<i> </i><i>e</i><i>*</i><span><i>ħ</i>^<i>2</i></span><i>*</i>C1D_c/[(2*<span>π</span>*kB*T)^(1/2)*|<i>m</i>_c*|^(3/2)*(E1c)^2]</p>
<p>The article at [8] has an equation (7) for a 3D structure:</p>
<p><i>μ </i>= 2*(2*<span>π</span>)^(1/2)*<i>e</i>*<span><i>ħ</i>^4</span>*Cii/[3*(kB*T)^(3/2)*(m*)^(5/2)*(E1_β)^2]</p>
<p>There are additional mobility equations published online that you
may find as a better selection for your structure.</p>
<p>The above mobility equations have in common the electron charge <i>e</i>,
the reduced Planck constant <span><i>ħ</i></span>, the Boltzmann
constant kB, the temperature <i>T</i>, the effective masses m*,
the DP constants E1, and the elastic constants C.</p>
<p>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.</p>
<p>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.</p>
<p>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.</p>
[1] <a class="moz-txt-link-freetext" href="https://doi.org/10.1039/C7RA08828K">https://doi.org/10.1039/C7RA08828K</a><br>
[2]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11446.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11446.html</a><br>
[3] <a class="moz-txt-link-freetext" href="https://doi.org/10.1016/j.mtcomm.2025.114321">https://doi.org/10.1016/j.mtcomm.2025.114321</a><br>
[4] <a class="moz-txt-link-freetext" href="https://github.com/rubel75/mstar/wiki">https://github.com/rubel75/mstar/wiki</a><br>
[5] <a class="moz-txt-link-freetext" href="https://doi.org/10.1103/PhysRevMaterials.7.104602">https://doi.org/10.1103/PhysRevMaterials.7.104602</a><br>
[6] <a class="moz-txt-link-freetext" href="https://doi.org/10.1088/1757-899X/231/1/012116">https://doi.org/10.1088/1757-899X/231/1/012116</a><br>
[7] <a class="moz-txt-link-freetext" href="https://doi.org/10.1021/acsomega.1c03728">https://doi.org/10.1021/acsomega.1c03728</a><br>
[8] <span class="c-bibliographic-information__value"><a class="moz-txt-link-freetext" href="https://doi.org/10.1038/srep22778">https://doi.org/10.1038/srep22778</a></span><br>
<span class="c-bibliographic-information__value">[9]
<a class="moz-txt-link-freetext" href="https://wien2k-algerien1970.blogspot.com/2016/09/summarization-of-calculation-of-elastic.html">https://wien2k-algerien1970.blogspot.com/2016/09/summarization-of-calculation-of-elastic.html</a></span><br>
[10] <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/unsupported/">http://susi.theochem.tuwien.ac.at/reg_user/unsupported/</a><br>
[11] <a class="moz-txt-link-freetext" href="https://doi.org/10.1088/1361-648X/ac431d">https://doi.org/10.1088/1361-648X/ac431d</a><br>
[12] <a class="moz-txt-link-freetext" href="https://doi.org/10.1016/j.rinp.2025.108312">https://doi.org/10.1016/j.rinp.2025.108312</a>
<p>Kind Regards,</p>
Gavin<br>
WIEN2k user
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 2/8/2026 5:08 AM, uchit chaudhary
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CABoOdi4+Tu6z80Eb5_p3nnN=zcfeRgXQ3envQEMJK=YUDxnAmQ@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">Dear experts,
<div><br>
</div>
<div>How to calculate the deformation potential in Wien2k?</div>
<div><br>
</div>
<div>Best Regards,</div>
<div>Wien2k user</div>
<div>uchit</div>
</div>
</blockquote>
</body>
</html>