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Here we present the first large scale investigation of electronic propertiesand correlated magnetism in Ce-based compounds accompanied by a systematicstudy of the electronic structure and 4f-hybridization function of a large bodyof Ce compounds. We systematically study the electronic structure and4f-hybridization function of a large body of Ce compounds with the goal ofelucidating the nature of the 4f states and their interrelation with themeasured Kondo energy in these compounds. The hybridization function has beenanalyzed for more than 350 data sets of cubic Ce compounds using electronicstructure theory that relies on a full-potential approach. We demonstrate thatthe strength of the hybridization function, evaluated in this way, allows us todraw precise conclusions about the degree of localization of the 4f states inthese compounds. The theoretical results are entirely consistent with allexperimental information, relevant to the degree of 4f localization for allinvestigated materials. Furthermore, a more detailed analysis of the electronicstructure and the hybridization function allows us to make precise statementsabout Kondo correlations in these systems. The calculated hybridizationfunctions, together with the corresponding density of states, reproduce theexpected exponential behavior of the observed Kondo temperatures and prove aconsistent trend in real materials. This trend allows us to predict whichsystems may be correctly identified as Kondo systems. A strong anti-correlationbetween the size of the hybridization function and the volume of the systemshas been observed. Our approach demonstrates the predictive power of materialsinformatics when a large number of materials is used to establish significanttrends which can be used to design new materials with desired properties.

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