Messages

1

General Questions and Answers / length as function of applied electric field.

« on: October 10, 2011, 01:19 »

I want to apply in plane electric to my system to observe piezoelectric response. I wanted to know, how can i make the length (positions) in the system, a function of the field,., ie how can i observe the piezoelectric response.

2

General Questions and Answers / Re: Is the system metallic?

« on: September 19, 2011, 07:39 »

How do I define point M ? The only possible points I can define are G,X,Y,Z

3

General Questions and Answers / Re: Is it necessary to satisfy the dangling bonds?

« on: September 17, 2011, 23:27 »

Thanks for the prompt reply, I had the doubt cause, I use the file attached below, i let it relax to get the image posted above, in which the bonds rearrange such that there is no need of passivation. So i wanted to know if I use the structure above, which i get from relaxing the one below, is it ok? or I am making an error cause I dint passivate before relaxing?

4

General Questions and Answers / Re: Is it necessary to satisfy the dangling bonds?

« on: September 17, 2011, 22:41 »

What if the graphene structure rearranges it self to give some other structure, like an example below.

5

General Questions and Answers / Re: Is the system metallic?

« on: September 17, 2011, 22:32 »

Hi,

Thanks for the prompt reply, I just want the broad sense if the system is metallic or not, so as you suggested I will modify the route G,Y,Z,G and visualize the bandstructure.

6

General Questions and Answers / Re: Is the system metallic?

« on: September 17, 2011, 22:15 »

Hey,

Thanks Anders, here is the input geometry.

7

General Questions and Answers / Is it necessary to satisfy the dangling bonds?

« on: September 17, 2011, 21:39 »

Hi,

I want to know if it is necessary to satisfy C dangling bonds, I am trying to create a defect in graphene system by deleting certain atoms, do I need to passivate the structure before proceeding or I can proceed with passivating the dangling bonds?

8

General Questions and Answers / Is the system metallic?

« on: September 17, 2011, 21:37 »

Hi,

I am attaching image of band stucture of a system I worked with for graphene, I believe the system is not metallic but I when I export it to other software for running some different calculations, I get an error saying the system is metallic, can anyone help me understand the band structure better. Will provide better zoomed images if needed.
Thank you

9

General Questions and Answers / Re: piezoelectric study

« on: April 7, 2011, 18:39 »

Yes, but in case if I want to observe the effect of change in length ( applying strain), how do I get to computing electric field ( polarization along the axes) ?

10

General Questions and Answers / piezoelectric study

« on: April 7, 2011, 10:36 »

Can anyone shed some light on what possible methods are possible to study piezoelectric response of a system ( ex boron nitride NT), for example computing its piezoelectric coefficient. ?

11

Installation and License Questions / using 11.2 scripts in 10.8

« on: April 3, 2011, 17:48 »

Hi,

should there be any problem in case I prepare the job in 11.2 but I run the job on 10.8 version. ?

12

General Questions and Answers / Re: Modelling Ribbon

« on: April 1, 2011, 19:25 »

Thank you, for the quick response.

13

General Questions and Answers / Modelling Ribbon

« on: April 1, 2011, 06:38 »

Hi,
I want a bended configuration of GNR, so for a start i use sheet bender script to get a bent sheet and then use  script to passivate the dangling c bonds on the structure, to keep the atoms within the unit cell i have to increase the dimensions of the unit cell (then i transform the structure to center), My question was if i use this structure with increased unit cell, will I be putting strain conditions on the structure ?

14

General Questions and Answers / Re: Electric field

« on: March 8, 2011, 00:28 »

Thank you, I will look into the reference and try to understand.

15

General Questions and Answers / Re: Electric field

« on: March 7, 2011, 22:41 »

Is there any reference tutorial pertaining to this..