I am looking for chemical potential from literature:
(1) https://journals.aps.org/prb/abstract/10.1103/PhysRevB.85.115104 (2) https://www.nature.com/articles/npjcompumats201510
I compared the method and data they provided. They use the Fitted Elemental Reference Energy method via GGA+U on VASP employing PAW. U values in these paper are a little different. As far as I understand from the papers, the chemical potential is equal to total energy of an isolated atom in a box (for example, 10x10x10). Am I right? Then I think it should be similar. However, found that the data are somehow inconsistent.For example:
Paper (2) (Table 1) Paper (1) (Table V: Appendix) Fe 2.200 -6.15 Mn 1.987 -7.00 Co 1.987 -4.75
Can anyone help me to explain?