Messages

1

General Questions and Answers / Graphene layer over WSe2

« on: April 4, 2025, 01:00 »

Hi all,

I hope you're doing well.

I am currently investigating the proximity effect between graphene and a WSe₂ layer, specifically looking for the band gap opening in graphene due to interaction with the WSe₂ substrate. However, despite several attempts and different approaches, I have not been able to observe the expected band gap in my calculations.

I’ve attached:

A band structure figure for your reference

The geometry optimization script

The band structure calculation script

Could you please take a look and let me know if you notice any issues or have suggestions for what might be going wrong?

Your feedback would be greatly appreciated! Thanks

2

General Questions and Answers / Re: Help with Adding 𝐾 and 𝐾 ′ Points in BandStructure

« on: March 1, 2025, 19:40 »

Thanks a lot.

3

General Questions and Answers / Re: Help with Adding 𝐾 and 𝐾 ′ Points in BandStructure

« on: February 25, 2025, 19:10 »

I am talking about this band structure how to make it with quantumATK with spin valleys?

4

General Questions and Answers / Help with Adding 𝐾 and 𝐾 ′ Points in BandStructure

« on: February 12, 2025, 22:13 »

Hi QuantumATK Community,

I hope you are all doing well! I’m new to using QuantumATK (version 2024) and currently trying to learn how to set up and run jobs using the software. I’ve encountered an issue and would greatly appreciate your guidance.

I am attempting to include both 𝐾 and 𝐾′ points in the band structure calculation. While 𝐾 is available as a built-in high-symmetry point, 𝐾′ is not, and when I try to add it manually, I get an error.

Could someone guide me on how to properly add 𝐾′ to the band structure calculation and resolve this issue? Any advice or step-by-step instructions would be greatly appreciated!

Thank you for your help in advance!