Messages

1

General Questions and Answers / Re: PDDOS calculation along y direction

« on: March 26, 2017, 09:50 »

could it be possible to help me?

2

General Questions and Answers / PDDOS calculation along y direction

« on: March 25, 2017, 20:07 »

Dear Quantumwise developers;
 
I tried to calculate PDDOS, but the result is along Z direction, I need to investigate the alteration along Y axis of my device like the attached file.


I really appreciate you  in advance

3

General Questions and Answers / different passivation sp2,sp3, (H2,O2) in ATK 2015

« on: May 17, 2016, 22:41 »

Hi Dear ATK Developer,

in the following paper, investigate the spin properties of ZSiNRs in different passivation.

http://pubs.rsc.org/en/content/articlelanding/2013/ra/c3ra42720j#!divAbstract

1- SiH
2-SiH2
3-SiH2H
  i got the exact result  in SiH  forms using ATK2015, but i have problem with creating SiH2 and the calculation of FM,AFM and NM band structure.
also i tried to geometry optimization but still I cant achieve proper calculation.]

could you please help me?

Thanks in advance
yours
Danial

4

General Questions and Answers / Re: calculation of dielectric function

« on: March 25, 2016, 23:03 »

Thanks for your response, your links help me so much.
I did those calculations, but my problem is calculate the Fine structure of imaginary part of dielectric like fig8 of the paper.
how can it possible?

Thank you in advanced 

5

General Questions and Answers / calculation of dielectric function

« on: March 24, 2016, 07:55 »

Hi,
first Special thanks to Dr.Blom and his colleagues to support this great program.

I have problem to calculate imaginary part of dielectric function for different intensity of external electric field across the plane of 2D monolayer silicene versus electric vector polarization along E⊥c.  these calculations are done in Siesta not in ATK  in  following paper(fig 8 of the paper).

http://www.sciencedirect.com/science/article/pii/S1386947713001872

is it possible to explain and help me to do that?

Thanks

6

General Questions and Answers / Re: optimization of bilayer ZGNR (DFT & DFTB)

« on: November 27, 2015, 19:11 »

Hi
i have the same problem, but I don't have any problem with making the Bilayer nano ribbon, my problem is shifted bilayer.
when you shift the bilayer, your structure miss the periodic condition, (semi- periodic).and use H to passivate the dangling band. finally use optimization geometry. but the result is not acceptable and is cluttered.
so how can optimize these structures?(with the different overlap).
thanks

7

General Questions and Answers / Re: band gap problem in H2_terminated Silicene nanoribon

« on: July 24, 2015, 21:25 »

would it be possible to help me?!

Thanks Anyway

8

General Questions and Answers / Re: band gap problem in H2_terminated Silicene nanoribon

« on: July 23, 2015, 18:09 »

the optimized and band structure file is in following link:

https://www.dropbox.com/s/7xye32be8dhmtaa/ATK.rar?dl=0

9

General Questions and Answers / band gap problem in H2_terminated Silicene nanoribon

« on: July 23, 2015, 18:02 »

first I should really appreciate from  Dr.Bloom and Dr.Martinez for their help and kindness.

 then  my  band gap problem in H2_terminated Silicene nanoribon, I would like to regenerate the following paper :

https://www.google.com/url?sa=t&rct=j&q=&esrc=s&source=web&cd=1&cad=rja&uact=8&ved=0CCIQFjAAahUKEwjN9rmqyfHGAhWK_XIKHQExABs&url=http%3A%2F%2Fwww.nature.com%2Farticles%2Fsrep10547&ei=2QixVY2mNYr7ywOB4oDYAQ&usg=AFQjCNHNmUdIXqvevCYjkWU-xHpG4vs4ow&sig2=i90SCLoj2aBuw93p8vb2Mg&bvm=bv.98476267,d.bGQ

first I create the 4-SiNR like greaphene (from plugin/ Nanoribons)  but I changed the Si-Si length to 2.27A  according to the papers.
 after that optimization geometry with maximum force  on each atom is no more than 0.01 eV/A  and also with the condition of Spin Polarization.
in the next step passivated with H2 and again optimize the structure with the same value that I had it before.
finally run the band structure calculation  .

but the result is not like the paper, I try a lot, like first passivisation . no polarization  etc.

may I kindly asked you to help me?

sincerely yours

10

General Questions and Answers / Re: Optimize 2H terminated silicene nanoribon

« on: July 20, 2015, 20:33 »

optimization problem is solved, and thanks a lot from Dr.Martinez.

Now the calculation of Band Structure is a Problem, my result is not like  this paper :-(
  http://www.nature.com/articles/srep10547

11

General Questions and Answers / Re: Optimize 2H terminated silicene nanoribon

« on: July 16, 2015, 13:48 »

the result is too much to attach. there is some limitation about 400 KB.
how can I send it to you?

Thanks

12

General Questions and Answers / Re: Optimize 2H terminated silicene nanoribon

« on: July 14, 2015, 15:36 »

Thanks a lot Dear Martinez,

here is my 2H terminated silicene nanoribon before optimization.

I optimized it via DFT method but after it the structure was decomposed.
K-point: 1*1*100
cut of mesh: 150Ry
temperature:300K
basis set: double zeta polarized
pseudopotentioal: LDA

13

General Questions and Answers / Optimize 2H terminated silicene nanoribon

« on: July 13, 2015, 22:30 »

Hi Dear ATK Supporters and Members

I have a problem with optimization of 2H terminated silicene nanoribon, I dont know how can it possible?!

I made silicene nanoribon from tutorials, and dont have any problem with H terminated,  but when I passivated it with 2H, after optimization the structure was collapsed.

May I also kindly ask you if it would be possible to help and guide me to create the  2 hydrogen-terminated silicene nanoribon ?

really appreciate you in advance.

14

General Questions and Answers / different gases

« on: March 15, 2015, 22:47 »

Hello ATK Users,

I would like to observe the effect of different gases on my structure(Mose2,Graphene and etc.), is it possible? or is there any tutorial that shows me how can I apply some gasses on structure?

thank you in advance

15

General Questions and Answers / Re: Gemanene using Cif

« on: March 4, 2015, 11:12 »

Thanks a lot dear Dr.Blom and Mr.Martinez

I will try to create  Germanene and Silicene with great ATK, then I will attach my  codes and results for other users.

thanks so much
Yours - Danial