I found in the literature that the formation energy of doped supercell (e.g.: 4x4x1 supercell with one dopant atom
) has many formulas, and the most common one is :
$$E_{\textrm{form}}=E_{\textrm{total}}-E_{\textrm{defect}}-E_{\textrm{TM}}\tag{1}$$
- What do they mean by $E_{\textrm{TM}}$? is it the energy of the dopant in its bulk stable phase ? or the energy of the dopant in isolated form?
- How to calculate the energy of the
Mn
element in its bulk stable phase inVASP
? - How to simulate and calculate the energy of an isolated atom in
VASP
?
Thanks in advance.
Reference paper : https://doi.org/10.1016/j.apsusc.2019.144367