A theoretical tool that predicts the nature of the 4f states in Ce compounds
22nd. Dec. 2017, Vortrag, MC 351, Lotharstr. 1, 47057 Duisburg
Time:
Start: 22nd. Dec. 2017. 12:00
End: 22nd. Dec. 2017. 01:00 p.m.
Author(s):
Dr. Heike Herper Uppsala University
Organizer(s):
Frau Katharina Lohwasser Universität Duisburg-Essen
Abstract:
Cerium is the most abundant rare earth. Its compounds are used in many applications. Depending on the application different materials properties are needed. Since these properties are widely determined by the electronic structure the understanding of the degree of localization of the 4f electron is essential. Aiming to classify the Ce compounds regarding to their itinerant character we studied the hybridization function Δ of a large body of data. The hybridization function has been calculated from first principles using a full-potential LMTO method. We show that the strength of Δ evaluated in this way allows conclusions about the level of 4f localization. The results are consistent with the available experimental information. The calculated information entropy for this set of data clearly hints to a high predictability. Furthermore, a more detailed analysis of the electronic structure and the hybridization function allows us to make precise statements about Kondo correlations in these systems. Technically we combine concepts of electronic structure theory, many body physics and information theory. This approach allows us to establish general trends of correlated electronic structures and we can address important questions such as how to find new materials and how to characterize them.