Dears,
I'm trying to build a doping model for LiCryMn2-yO4, the paper that I'm following1 suggests in Section III.A. Most probable doping model:
"For 8-f.u. LiMn2O4 supercell, 16 Mn positions resulted in multiple nonequivalent cation-doping configurations when more than one Mn atom is replaced by Cr."
How can identify nonequivalent of this structure after doping?
[1] Siqi Shi, Ding-sheng Wang, Sheng Meng, Liquan Chen, and Xuejie Huang
Phys. Rev. B 67, 115130 – Published 31 March 2003
http://everest.iphy.ac.cn/papers/prb67.115130.pdf
Dear Maximo,
you can use our SOD code for that: https://github.com/Grau-CrespoGroup/sod
It finds the non-equivalent configurations for any supercell taking into account the crystal symmetry. It will also help you create input files for common programs like GULP or VASP, and have scripts for post-processing the results using statistical mechanics.
Good luck!
Ricardo.
This all depend on application. If doping is more it will degenerate semiconductor and we need sometime like in Zener diode. On the other hand if doping is low it will non-degenerate.
How many atoms do you use in a supercell? Or you employ the alchemical approach?
I use findsym to create a CIF file that can be opened up in VESTA.
http://stokes.byu.edu/iso/findsymhelp.php
Dears,
1.Ricardo, thanks for the code that you recommended me. I found 3 of 5 non-equivalent cell. I attached the INSOD.
2. Stepan, I'm using default unit cell with 56 atoms. I'm using VASP.
Dear Stepan,
Yes, I know. But in the article that I'm following are suggested 5 non equivalent configuration, but I only found 3. Also the most probable configuration (in the article) was the configuration that the Cr distances are greater, but I get it an arbitrary configuration.
Maximo, your INSOD looks fine to me, so as long as you are using the correct symmetry (SGO) I would trust that.
An independent test is to check the DFT energies of the 5 configurations they suggest. If your SOD analysis is correct, some of the 5 energies should be very similar.
If you have any questions about SOD use, please send me an email to [email protected] (and we can talk in Spanish ;-)
Ricardo, I'm using Space Group 227 (origin 2) for SGO file. Also I would like to get some equivalents configurations for the non-equivalent configurations that already I have obtained.
you can use our SOD code for that:
https://github.com/gcmt-group/sod
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