Akai-KKR code: the meaning of some parameters in code

Posted on : May 28, 2015 (Thu) 06:22:17

by mariem

Dear All;
I used Akai KKR Code to study the physical properties of SnO2 compound and I found a nice result with a good choice of dopant.

- I want to know the suitable total energy of pure SnO2 and TiO2 anatase using Akai KKR code

- In KKR code, to improve the quality of calculations, initially empty spheres (ES) with Z=0 are added. Is it necessary to add empty spheres in the system? And what is physically the role of ES added in the system? In the input of SnO2, I did not introduce the empty sphere and I found a nice DOS. Knowing that the tetragonal structure of SnO2 is open. Is it necessary to add empty sphere in my imput, I'm confused and worried about that. Can you advise me.

- In order to give a better description of the electronic structure of system, we include the electron correlation between d electrons applying U and J interaction. I’m wondering if U and J interaction is included in KKR code.

[Re:01] Akai-KKR code: the meaning of some parameters in code

Posted on : May 31, 2015 (Sun) 13:47:20

by Hitoshi Gomi

Hello Mariem,

> Is it necessary to add empty spheres in the system?
I think there are no clear criteria of whether empty spheres are needed or not.
For example, Svane and Antoncik (1987) calculated the band structure of SnO2 (rutile structure) without ES, although they recognized the possible errors arising from the absense of ES.
I think it is not necessary to add ES, if the result is consistent with full-potential calculations.

> And what is physically the role of ES added in the system?
Please refer Keller (1971), which is the first paper that introduces ES, as far as I know.

> I’m wondering if U and J interaction is included in KKR code.
As far as I know, AkaiKKR does not support U and J.

References:
Svane, A., and E. Antoncik. "Electronic structure of rutile SnO2, GeO2 and TeO2." Journal of Physics and Chemistry of Solids 48.2 (1987): 171-180.
Keller, J. "Modified muffin tin potentials for the band structure of semiconductors." Journal of Physics C: Solid State Physics 4.5 (1971): L85.