Publication at Faculty of Mathematics and Physics |
2017
Abstract
During the last five years we developed method to calculate crystal field and magnetism of rare-earth ions in solids. The method is fully ab initio with the exception of a single parameter which adjust the position of f states relative to other valence states and it was successfully applied in insulating systems.
In this contribution the method is used to explain multiplet splitting and magnetism in PrCuAl3 and NdCuAl3 intermetallics. For the Nd compound the agreement between theory and experiment is good, while for the PrCuAl3 the agreement is less satisfactory which can be due to the more delocalized 4f electrons of Pr3+ comparing to Nd3+ ion.