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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
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