Messages

1

General Questions and Answers / Re: Local density of state for a unit cell

« on: September 25, 2018, 09:58 »

Dear Petr Khomyakov,
Thank you for your answer. I have already used PDOS. However, PDOS is just a function  of energy. What I would like to investigate is LDOS, a function of coordinate and energy, especially a specific energy.
Could  you recommend me the other suggestions?
I attached my unit cell below. I have a idea that Do I treat my unit cell as a device like this to obtain LDOS?
Trung Phuc.

2

General Questions and Answers / Local density of state for a unit cell

« on: September 25, 2018, 05:48 »

Dear QuantumATK staffs,
From online tutorials and documentation of QuantumATK, I know that it is possible to calculate Local Device Density of State for a device configuration. However, I did  not find solutions for Local Density of states of a unit cell.
Please help me to solve my problem.
Thank you so much for your attention.
Trung Phuc.

3

General Questions and Answers / Re: Heterojuction band structure

« on: September 25, 2018, 05:37 »

Thank you very much, Petr Khomyakov. I understood.

4

General Questions and Answers / Heterojuction band structure

« on: September 10, 2018, 11:04 »

Dear QuantumWise staffs,
I would like to calculate band structure of a heterojunction configuration. However, I am curious that Do I just create a unit cell or a device of heterojunction?
Thank you very much for your attention.

5

General Questions and Answers / Re: Band structure of electrode at finite bias voltage

« on: June 20, 2018, 17:19 »

Dear Jess Wellendorff,
I understood the picture of electrode band structure. Your help is very meaningful to me.
Thank you very much!!!
Trung Phuc.

6

General Questions and Answers / Band structure of electrode at finite bias voltage

« on: June 20, 2018, 12:04 »

Hi administrator!
From previous posts, I know that ATK  can help users calculate band structure of electrode at zero bias voltage. However, after spending time reading manuals and tutorials, I do not know the way to calculate the band structure of the electrode in device at finite bias voltage. My configuration (attached below) is zigzag graphene nanoribbon passivated by P atoms.
I really want to find the solution for this issue because I plan to explain the changes of transmission spectrum of device when applying bias voltage by the transformation of electrode band structure.
Thank you so much for your help.

7

General Questions and Answers / Re: Penta-graphene nanoribbon

« on: October 18, 2017, 16:50 »

Thank you so much, Jess!
Your advice is very helpful to me. In addition, your other answers in this forum are so great. Keep doing your job well. I will practice more and more.
You spent a lot of time helping me. Hope you be healthy and happy.
All the bests,
Phuc

8

General Questions and Answers / Re: Passivation with elements other than Hydrogen

« on: October 13, 2017, 18:27 »

"If:::3. I use the CustomPassivator to passivate with Hydrogen with bond distance 1.09Ang and then change Hydrogen to something else, then select a  Carbon Atom and a Hydrogen Atom and change their distance to "something else" (e.g. 1.47Ang for Nitrogen Passivation) by using the Z-Matrix and then change Hydrogen to "something else" (e.g. Nitrogen for Nitrogen Passivation). ---> Problem: If the system is large enough (it is), I will be using my Mouse and Keyboard to select Atoms and change entries in the Z-Matrix until the end of time."
Personally, I think the third method is more convenient when you just do this for one unit cell. After optimizing, you will repeat this optimized unit cell to have your whole structure.

9

General Questions and Answers / Re: Penta-graphene nanoribbon

« on: October 13, 2017, 18:08 »

Hi Jess!
Thank you for your suggestion. Here is my structure. I tried to color it to make it easier to see but the color disappeared after saving.
I  look forward to see your advice.

10

General Questions and Answers / Penta-graphene nanoribbon

« on: October 12, 2017, 17:36 »

Hello administrators!
I am a new user of quantumwise. After reviewing your previous posts about how to create penta-graphene. I tried to make penta-graphene ribbon like this paper (attached below). Personally, I think my outcome (attached below) looks not bad. However, I had 2 problems:
+ Could not passivate one carbon atom with one hydrogen atom.
+ Could not repeat this unit cell to obtain a penta-graphene ribbon.
Thank you so much for your attention!