7
$\begingroup$

What's the point of using extremely denser k-grid for extracting curvature effective masses? I saw in some publications that they use extremely dense k-grid for band structure calculations for reliable effective masses. However, in some publications they just extract effective masses from a band structure that determined with relatively coarse k-grid. I could not find so many information about effective mass convergence. Is it something really reliable? Thanks for your comments

$\endgroup$
3
  • $\begingroup$ +1 but what do you mean by "different" question? Where is the first one? Why are you using an unregistered account? $\endgroup$ Oct 7 at 20:12
  • $\begingroup$ By different question I mean it's an unique question that was not asked before. I saw that I can ask a question as a guest and I saw that it was easy $\endgroup$
    – Jeremy
    Oct 7 at 20:20
  • 2
    $\begingroup$ I think that as the effective mass is calculated numerically from the second derivative of E with respect to k, a better quality for E(k) will imply a better calculated effective mass. $\endgroup$
    – Camps
    Oct 7 at 20:33
4
$\begingroup$

The effective mass is related to the second derivative of the E-k curve as

eff mass

So an accurate value of effective mass requires an accurate dispersion curve at all k points. If enough k values are not taken to plot the curve, plotting tools will interpolate the values to have a smooth curve, and the values may vary significantly from the actual values. This may lead to an inaccurate value of effective mass in those regions of brillouin zone.

$\endgroup$

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.