Effective masses

Message

lexa · #1 Post by **lexa** » Thu May 19, 2011 7:24 pm

Hi,

I want to calculate the effective masses from my band structure but I dont know how. Can someone help me please?! :-)

Thanks

superyoyo · #2 Post by **superyoyo** » Fri May 20, 2011 6:24 am

Hi,
You may learn its definition and basic physics from this link:

http://www.ece.neu.edu/edsnu/mcgruer/cl ... s_0801.ppt

I just learned and figured out how to calculate electron and hole effective mass from the output given by VASP.

Cheers.

<span class='smallblacktext'>[ Edited Fri May 20 2011, 06:26AM ]</span>

lexa · #3 Post by **lexa** » Fri May 20, 2011 12:54 pm

Dear Superyoyo,

Many thanks... Actually I do know the physics, I simply dont know the methodology in VASP to calcualte the effective masses, for e.g. should I look and at the EIGENVAL file and simply take my energies and k-points from there or what?

Thanks

superyoyo · #4 Post by **superyoyo** » Wed May 25, 2011 6:21 am

Hi lexa,
You may start with the band structure calculation and look at the data for the region close to the band edge, e.g., Gamma. It depends on how do you extract the data from OUTCAR, but basically we do need just x (2Pi/scale) and y (energy).

Then convert all unit to Joules or whatever you prefer. After that just get the ration respect to electron mass, That's all.

Cheers,