Shivani Kumawat

3 Questions 1 Answers 0 Followers

Questions related from Shivani Kumawat

How to decide suitable site for any dopant?

In a 4x4x1 supercell of MoSeTe containing 16 Mo atoms, I aim to substitute two transition metal atoms (e.g., Fe) in place of Mo atoms. How do we determine the most favorable doping sites within...

10 February 2024 664 0 View

How to calculate the magnetic anisotropy energy for 2D materials using the VASP code?

How to calculate the magnetic anisotropy energy for 2D materials using the VASP code? I am slightly confused about setting MAGMOM tag in step 2 (that is given in VASP tutorial)

03 January 2024 7,785 1 View

Heisenberg exchange and DMI interaction

How to calculate exchange and DMI interaction theoretically using VASP?

01 January 1970 475 0 View