Messages

1

General Questions and Answers / Re: Equally probable FM and AFM states

« on: May 31, 2016, 12:32 »

Hi,
Thanks for the valuable suggestions.
I checked for the electronic structures and found that both of these are also identical to each other.

The considered zigzag ribbons are having width Nz = 8 to 16.  What is the significance of considering spin along one edge?
Does it mean that there may be no magnetic coupling between edges?
Is there any possibility of paramagnetism?

2

General Questions and Answers / Equally probable FM and AFM states

« on: May 20, 2016, 13:50 »

Dear all,

I am doing selective functionalization of silicene nanoribbons via non metallic elements (O, P etc.).
Some of the results are showing that ferromagnetic (FM) and anti-ferromagnetic (AFM) states have exactly equal total energy which is however more negative than that of its non-magnetic phase.
Does it indicates for a paramagnetic ground state or should I explore with other functionals?
Currently I am using GGA.

3

General Questions and Answers / Re: Nanoparticle study in ATK

« on: August 17, 2013, 09:55 »

Thank you sir for your timely response.. 

4

General Questions and Answers / Nanoparticle study in ATK

« on: August 16, 2013, 15:38 »

Dear ATK Team,

Plz let me know how to model nanoparticles in ATK with roughly spherical geometry and fixed size (say 2 to 5 nm)?

Regards,

5

General Questions and Answers / Re: Strain energy

« on: May 26, 2013, 20:26 »

Thanks for the Reply..
Plz clarify how to apply strain? is it in terms of stretching or compressing the unit cell?

6

General Questions and Answers / Strain energy

« on: May 25, 2013, 11:33 »

Dear all,

How to calculate strain energy of 1-D systems like nanowire/nanoribbons?

Regards..

7

General Questions and Answers / electron-electron interaction in doped graphene

« on: December 17, 2012, 11:47 »

Hell everyone,

How to investigate electron-electron interactions in Pd doped graphene sheet?

8

General Questions and Answers / Re: Work Function of CNT and GNR

« on: January 31, 2012, 07:18 »

Thank You sir..

9

General Questions and Answers / Work Function of CNT and GNR

« on: January 26, 2012, 08:49 »

Dear all,
How to calculate the work functions of CNT, GNR in 11.8.2?
Thanks!

10

General Questions and Answers / Re: Pptimised parametre

« on: January 26, 2012, 08:02 »

Which parameters you are talking about?

kindly make it more clear..

11

General Questions and Answers / Re: density of states

« on: January 26, 2012, 07:53 »

It also depends upon the material so its hard to say anything without seeing structure or the script..

12

Scripts, Tutorials and Applications / Re: Build a graphene nanoribbon again

« on: July 23, 2011, 21:20 »

Hi,
Here is attached your required script for GNR..

13

General Questions and Answers / Re: Random Spin

« on: June 13, 2011, 13:02 »

Thank you sir..

14

General Questions and Answers / Random Spin

« on: June 11, 2011, 13:03 »

Dear all,

Please tell me how to find out whether a graphene nanoribbon is nonmagnetic or ferromagnetic/antiferromagnetic in its ground state, specially when it contains impurities?

In tutorial it is given that if there is no idea about spin we may select random spin..
If we select random spin then how can we know about most stable state?

With Regards!

15

General Questions and Answers / Re: Tri-wing graphene nanoribbons

« on: May 8, 2011, 07:08 »

Dear sir,

Thank you!

Yes I am asking about the ribbons as published in Nano Lett. 10, 494 (2010).
it means we've to model the wing and linear region separately?
please guide me..

I think it would significantly enhance the capability of ATK-VNL if you could include tri-wing ribbons of graphene and also of various inorganic elements. This will be an attractive feature for next updated version of ATK.

With Best regards!