Dresden 2017 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 60: Topical session: Data driven materials design - machine learning
MM 60.5: Vortrag
Donnerstag, 23. März 2017, 13:00–13:15, BAR 205
A theoretical tool to predict the nature of the 4f states of Ce compounds — •Heike C. Herper1, Tofiq Ahmed2, John M. Wills2, Igor di Marco1, Inka Locht1, Anna Delin3, Alexander V. Balasky2, and Olle Eriksson1 — 1Department of Physics and Astronomy, Uppsala University, Sweden — 2Center for Integrated Nanotechnologies, LANL, USA — 3KTH Royal Institute of Technology, Stockholm, Sweden
Cerium is the most abundant rare earth. Ce compounds are used in many applications and therefore 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 more than 350 data sets taken from the ICSD. The hybridization function has been calculated from first principles using a full-potential code [1]. We show that the strength of Δ evaluated in this way allows conclusions about the level of 4f localiztion. The results are consistent with the experimental information regarding the degree of 4f localization, for the studied materials. A strong anti-correlation between the size of Δ and the volume of the systems has been observed. The information entropy is about 0.42 which means a high predictive power that could be used to tailor new materials with desired properties.
[1] J. M. Wills et al, Full-Potential Electronic Structure Method, Springer series solid state science 167 (2010).
This work is supported by STandUP for energy (Sweden).