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

Abstract

Here we present the first 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 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 anti-correlation between the size of the hybridization function and the volume of the systems has been observed. Our approach demonstrates the predictive power of materials informatics when a large number of materials is used to establish significant trends which can be used to design new materials with desired properties.

arXiv comment28 pages, 6 figures, regular article, plus supplement with 4 figures and a long table

References in corpus (9)

• Nature of the 5f states in actinide metals
• Anomalous NMR Magnetic Shifts in CeCoIn_5
• The spectral and magnetic properties of $\alpha$- and $\gamma$-Ce from the Dynamical Mean-Field Theory and Local Density Approximation
• Correlated electronic structure and chemical bonding of Ce pnictides and gamma-Ce
• Magnetic properties of the heavy fermion antiferromagnet CeMg${}_3$
• Auger Effect in the High-Resolution Ce 3d-edge Resonant Photoemission
• Kondo behavior, ferromagnetic correlations, and crystal fields in the heavy Fermion compounds Ce3X (X=In, Sn)
• Estimate of the Coulomb Correlation Energy in CeAg${}_2$Ge${}_2$ from Inverse Photoemission and High Resolution Photoemission Spectroscopy
• Kondo effect in CeX${}_c$ (X${}_c$=S, Se, Te) studied by electrical resistivity under high pressure

Cited by in corpus (12)

• High-throughput determination of Hubbard U and Hund J values for transition metal oxides via linear response formalism
• Thermoelectricity in correlated narrow-gap semiconductors
• Temperature-dependent magnetocrystalline anisotropy of rare earth/transition metal permanent magnets from first principles: The light RCo${}_5$ (R=Y, La-Gd) intermetallics
• Intrinsically weak magnetic anisotropy of cerium in potential hard-magnetic intermetallics
• Unraveling the 4f electronic structures of cerium monopnictides
• Isoelectronic tuning of heavy fermion systems: Proposal to synthesize Ce3Sb4Pd3
• Online Search Tool for Graphical Patterns in Electronic Band Structures
• Magnetism between magnetic adatoms on monolayer NbSe${}_2$
• Spin wave excitations of magnetic metalorganic materials
• Simple predictors of $T_c$ in superconducting cuprates and the role of interactions between effective Wannier orbitals in the $d-p$ 3-band model
• An ab initio perspective on scanning tunneling microscopy measurements of the tunable Kondo resonance of the TbPc${}_2$ molecule on a gold substrate
• Revisiting magnetic exchange interactions in transition metal doped Bi${}_2$Se${}_3$ using DFT+MFT