Shuvankar Das

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Questions related from Shuvankar Das

What is the exact formula for calculating surface energy of thin film grown on some surface for example 2ML NiO/Ag(001)?

I am doing some first-principle calculations on the thin film system like NiO/Ag(001). Now I need to calculate the surface energies of the system. What will be the formula for that and how I...

05 March 2024 441 2 View

Abnormal Magnetic Moments in DFT+U Calculation in VASP

Hi all, I'm running DFT+U calculations on a NiO system, but I've encountered an issue with the magnetic moments of some Ni atoms. Most Ni atoms show reasonable magnetic moments, but some exhibit...

01 January 1970 9,452 0 View