Charge density difference in VESTA

[Mahsa]

Hi,

I calculated charge density difference (CDD) in VESTA. I am not sure about the definition of the positive and negative mode in the isosurface section. Does negative value mean charge depletion and positive mean charge accumulation or the opposite? 

Another question is I can visualise the 3D representation of CDD but the 2D representation is very strange. It is just one color or when I change the slice properties it shows very unclear patterns. 

Best regards,

Mahsa

[K K Sram]

Yes. Negative means charge depletion and positive is charge accumulation.

I have not used 2D figure. so cannot say much.

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[remzi hoca]

Thanks Sir,

I'm a college student. I don't know much about Xrd. Can we write an alloy from the program without the cif file? Can we write the Fe12Si4Cu2NiMg alloy and get xrd?

I'd appreciate it if you could help.

Yours truly.

K K Sram <kkmwo...@gmail.com>, 22 Eki 2018 Pzt, 13:54 tarihinde şunu yazdı:

[K K Sram]

hi

i never done that. but know that we can do it on VESTA, as i know some of the group members had done that.

i suggest you do this. So, i THINK you could try something like this.

1. is this a completely new alloy?

2. if yes. at least you should know or guess crystal structure space group etc. and should build from scratch 'select new structure' and then fill-in the crystal data.

3. But i think, unless you doing completely new material, these crystal data you could either find in journal papers if somebody already published. or crystallography database from internet.

then you can get .cif file.

not sure this may give some hint to you. but i cant help much than this.

or i guess, you can build the compound in Material Studio and save it as .cif  file.

regards

[Mahsa]

Thank you for your reply!

/Mahsa