Why does Nd_3 has 11 valence electrons while Gd_3 has 9?
Posted: Fri Jun 02, 2017 2:24 pm
Dear all,
According to the manual, for the frozen potential RE_3, the number of f-electrons in the core equals the total number of valence electrons minus the formal valency.
For Nd_3, the number of f-electrons in the core = 6-3 =3. So the valence electron number should be 14-3=11. It matches.
For Gd_3, the number of f-electrons in the core = 10-3 =7. So the valence electron number should be 18-7=11. But in Gd_3, it is 9. Why?
By the way, any comments on the choice of pseudopotentials (standard potential or frozen potential) for f-elements in alloy systems would be highly appreciated. Thanks!
Best,
Binglun
According to the manual, for the frozen potential RE_3, the number of f-electrons in the core equals the total number of valence electrons minus the formal valency.
For Nd_3, the number of f-electrons in the core = 6-3 =3. So the valence electron number should be 14-3=11. It matches.
For Gd_3, the number of f-electrons in the core = 10-3 =7. So the valence electron number should be 18-7=11. But in Gd_3, it is 9. Why?
By the way, any comments on the choice of pseudopotentials (standard potential or frozen potential) for f-elements in alloy systems would be highly appreciated. Thanks!
Best,
Binglun