Messages

1

General Questions and Answers / Re: Correction of formation energy of charged defect for monolayer 2D materials

« on: March 18, 2019, 14:30 »

Dear Daniele,

Ok, I get it. Hope to see the correction scheme for 2D materials within QuantumATK in the near future.
Thank you for your response and the reference paper.

Best regards,
PA Chen

2

General Questions and Answers / Correction of formation energy of charged defect for monolayer 2D materials

« on: March 17, 2019, 18:03 »

Dear QuantumATK team

May I ask that how can I implement the correction of formation energy of charged defect for monolayer 2D materials in QuantumATK?

I have read the followings tutorial on the website,
https://docs.quantumwise.com/tutorials/charged_defects/charged_defects.html#charged-defects

But, the scheme in the tutorial can't be fitted to 2D materials, due to the anisotropic dielectric constant in z-direction.

Best regards,
PA Chen