Hello Jeniffer,

I also work with WIEN2k, for adsorption studies. I’m not sure about the answer to your question, but I do have a related doubt regarding chemical potential. Can we use the Fermi energy as the chemical potential for surface energy calculations? If you could clarify this, it would be very helpful for my research.

Also, do you know how to calculate the surface area in WIEN2k?

Thank you!

Hi Barani Kumar,

Unfortunately I'm not able to answer your questions because I have not previously worked on surface energy calculations. If I get to know something I'll make sure to answer you.

Regards!

I believe some of these questions can be answered in the original paper describing BoltzTrap.

1) If i am not mistaken and memory serves me well, the first column is the chemical potential that, in a gran canonical ensemble, determines the total number of electrons in the unit cell. In this case, the value is chosen such that you have a certain amount of extra electrons (3d column) per unit cell as in this way you control the doping.

2) For this question, I suggest any book on quantum statistical mechanics. They are essentially the same, but they are effectively not…

3) You should look at the point when N is almost 0. That should be your (N)SCF reference calculation. Then you can plot your results in term of the chemical potential (thus you apply a bias to your leads) or with the number of extra charges in the unit cell (then you dope the material).

I hope this helps,

Roberto