Combining electronic structure and many-body theory with large databases: A method for predicting the nature of 4f states in Ce compounds

A1 Journal article (refereed)

Internal Authors/Editors

Publication Details

List of Authors: H. C. Herper, T. Ahmed, J. M. Wills, I. Di Marco, T. Björkman, D. Iuşan, A. V. Balatsky, O. Eriksson
Publisher: American Physical Society
Publication year: 2017
Journal: Physical Review Materials
Journal acronym: Phys. Rev. Materials
Volume number: 1
Issue number: 3


Recent progress in materials informatics has opened up the possibility
of a new approach to accessing properties of materials in which one
assays the aggregate properties of a large set of materials within the
same class in addition to a detailed investigation of each compound in
that class. Here we present a large scale investigation of electronic
properties and correlated magnetism in Ce-based compounds accompanied by
a systematic study of the electronic structure and 4f-hybridization function of a large body of Ce compounds. We systematically study the electronic structure and 4f-hybridization function of a large body of Ce compounds with the goal of elucidating the nature of the 4f
states and their interrelation with the measured Kondo energy in these
compounds. The hybridization function has been analyzed for more than
350 data sets (being part of the IMS database) of cubic Ce compounds
using electronic structure theory that relies on a full-potential
approach. We demonstrate that the strength of the hybridization
function, evaluated in this way, allows us to draw precise conclusions
about the degree of localization of the 4f
states in these compounds. The theoretical results are entirely
consistent with all experimental information, relevant to the degree of 4f
localization for all investigated materials. 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. The calculated hybridization functions, together with
the corresponding density of states, reproduce the expected exponential
behavior of the observed Kondo temperatures and prove a consistent trend
in real materials. This trend allows us to predict which systems may be
correctly identified as Kondo systems. A strong anticorrelation between
the size of the hybridization function and the volume of the systems
has been observed. The information entropy for this set of
systems is about 0.42. Our approach demonstrates the predictive power of
materials informatics when a large number of materials is used to
establish significant trends. This predictive power can be used to
design new materials with desired properties. The applicability of this
approach for other correlated electron systems is discussed.


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