I am studying the ionic conductivity of LiGe2(PO4)2 computationally by doping using different dopants. To do this, I need to calculate the defect energy after doping LiGe2(PO4)2. The defect energy is calculated as:
Edefect = E pure – Edoped + niμi
Where Edefect and Epure are the total formation energy of the LiGe2(PO4)3 with and without the dopants, respectively; ni is the number of atoms of element i added to (or removed from) LiGe2(PO4)3 to create and charge balance the supercell; and µi is the chemical potential of element i.
So could you help me how to calculate µi using VASP? Thank you.
Dear Yosef,
chemical potential is the Fermi energy. You can calculate the density of states using VASP (LORBIT = 12) and then in your DOSCAR file there will be the value of the Fermi energy. This is your chemical potential.
Thank you very much professor Behnam Farid
for your very helpful answer as well as for your recommendation to read this interesting book, I really like it.
Dear, Yosef Nikodimos
Have you clarified chemical potential calculation of an element from VASP code. How does calculate it ?
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