afonari / afonari.github.io Goto Github PK

I went through your "http://afonari.com/emc/"

I ahev two branches for effective mass calculation in band structure, G-M and G-A.
The data for k-point in G-M branch is not integer and the interval is also not same after applying this rule: "The unit of energy is eV. So, You should transform it into J ->energy x 1.6 x 10^(-19)
The unit of k-point is [ 10^10/a.u ] So, You should transform it into [ /m ] ->k-point x 10^10 / 0.529"

What should I do to make k points in G-M branch integer.
2. To make the interval equal can I interpolate k-point data? Because if I write a program for differentiation then it needs equal interval.

Could you tell me the band number for the spin polarisation ,

"software seveloping"

https://github.com/alexandr-fonari/alexandr-fonari.github.io/blame/master/index.md#L10

For example, the heavy mass of silicon with diamond structure:
The default setup calculation by using your "Effective mass calculator" is done for the Gamma point to the X point. Is possible to calculate the heavy mass along the gamma point to the L point by using your "Effective mass calculator"? Something is like the bottom part of the following webpage:
http://quantumwise.com/publications/tutorials/item/500-effective-mass-of-electrons-in-silicon#Refs

Thank you very much for your nice utility!

For bulk system, I am getting correct value of effective mass while for 2D systems, its giving a large value for effective mass using effective mass calculator