Questions tagged [lanthanide]

For questions about modeling materials containing lanthanide elements (atomic numbers 57-71)

Filter by
Sorted by
Tagged with
10
votes
1answer
132 views

Recommendations to treat 4f electrons (valence) of Yb3+ in magnetic systems in VASP

I need help with: I would like to know what is the most common approach to treat valence 4f electrons of lanthanides (3+ charge) in VASP that circumvents the calculation problems shown below. (or more ...
17
votes
1answer
85 views

Best partial atomic charges estimate for crystal field purposes?

The estimates for partial atomic charges start with the very simple Mulliken analysis, which we all study in class, but which is known to be very limited. Beyond this, there is a range of ...