How to achieve co-doping of two atoms?

[xujialongshidashuaige]

Hi,all
If I understand correctly, you are interested in studying co-doped point defects. If I am not mistaken, when doping once, only one additional atom can be doped, and then the structure after doping is used to dope another atom. Is it possible to dope two atoms at the same time, resulting in a defect structure that contains both doped atoms simultaneously?
Thank you !

[alexsquires]

Within doped, currently the approach to generate defect complexes (intrinsic or extrinsic) is sequential as you describe.

Are you just trying to generate structures to perform DFT on that contain two extrinsic species? If this is the case, what is it about a "sequential" structure generation that does not solve your problem?

[zhangweiteng]

@alexsquires
When I was trying to construct a secondary doping of the same element, Doped helped me automatically remove the element that appeared in the first doping.Is there a specific enforcement of secondary doping of the same elements?
extrinsic=["A"]
Specified 'extrinsic' elements ['A'] are present in the host structure, so do not need to be specified as 'extrinsic' in DefectsGenerator(). These will be ignored.

[kavanase]

@zhangweiteng ah so you are trying to "co-dope" with two elements of the same type? To make e.g. double substitutions of A_B + A_B or something like this?

[zhangweiteng]

@kavanase Thank you for your reply, I do want to do two doping of the same elements at the moment. Is there another process to achieve this?

[kavanase]

Ah ok. I will make a fix for this case and add to doped in the next day or two, and let you know, if that works!

[zhangweiteng]

Okay, thank you for your reply, and wait for the good news!

[kavanase]

@zhangweiteng I have looked at this. You can set extrinsic as a dict input (e.g. extrinsic = {"A": "B"}) which will avoid the warning you mention and won't ignore your input extrinsic choice. I would also note that the second defect generation you are trying to do here, using a defect supercell as the 'bulk supercell' to generate complex defects, actually gives you the double-substitution type defect complex you're referring to anyway (it is just considered an antisite substitution rather than an extrinsic one).

[zhangweiteng]

Thank you for your valuable reply! I will go and try.