Topics

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 / 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?

3

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

4

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. ?

5

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. ?

6

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 ?

7

General Questions and Answers / Electric field

« on: March 7, 2011, 01:46 »

Can we introduce electric field.?