Modeling the Localized-to-Itinerant Electronic Transition in the Heavy Fermion System CeIrIn
            <sub>5</sub>

Shim, Ji Hoon; Haule, Kristjan; Kotliar, Gabriel

doi:10.1126/science.1149064

Cited by 217 publications

(220 citation statements)

References 21 publications

Supporting

Mentioning

190

Contrasting

Unclassified

Order By: Relevance

“…However, its use so far has been restricted to the systems containing only a few atoms per unit cell [14,16,17,18]. The present work is, to our knowledge, the first example of applying the LDA+CDMFT method to large systems with very low molecular symmetry, containing 80 atoms per unit cell, establishing feasibility of such calculations and reliability of results.…”

mentioning

confidence: 85%

“…These correlations are important for description of ground-state properties of Mn 4 (intra-molecule exchange interactions, spin ground state, etc.) and may be crucial for future studies of transport through Mn 4 molecules.It is important to note that DMFT currently provides the most advanced description of the correlation effects, and is actively used to describe correlations in many materials [14]. However, its use so far has been restricted to the systems containing only a few atoms per unit cell [14,16,17,18].…”

mentioning

confidence: 99%

See 1 more Smart Citation

Correlation effects in the electronic structure of theMn4molecular magnet

et al. 2008

View full text Add to dashboard Cite

We present joint theoretical-experimental study of the correlation effects in the electronic structure of (pyH)3[Mn4O3Cl7(OAc)3]·2MeCN molecular magnet (Mn4). Describing the many-body effects by cluster dynamical mean-field theory, we find that Mn4 is predominantly Hubbard insulator with strong electron correlations. The calculated electron gap (1.8 eV) agrees well with the results of optical conductivity measurements, while other methods, which neglect many-body effects or treat them in a simplified manner, do not provide such an agreement. Strong electron correlations in Mn4 may have important implications for possible future applications.PACS numbers: 75.50. Xx,71.15.Mb, Single molecule magnets (SMMs), made of exchangecoupled magnetic ions surrounded by large organic ligands, represent a novel interesting class of magnetic materials. They are of fundamental interest as test systems for studying magnetism at nanoscale, and interplay between the structural, electronic, and magnetic properties. SMMs demonstrate fascinating mixture of clasiscal and quantum properties: as classical superparamagnets, they possess large anisotropy and magnetic moment, but also exhibit interesting mesoscopic quantum spin effects [1,2,3]. Moreover, recent experiments on the electron transport through SMMs [4], and predicted connection between the transport and spin tunneling [5], make SMMs good candidates for interesting spintronics studies. Progress in this area -synthesis of novel SMMs with optimized properties, design and analysis of the transport experiments, possible uses in information processing -demands detailed theoretical investigations of the magnetic and electronic structure of SMMs [6,7,8,9,10]. Among other factors, the many-body correlations caused by the Coulomb repulsion between electrons, may be important. E.g., in transition metal-oxide systems [11], which share many similarities with SMMs, strong correlations may form the Mott-Hubbard insulating state [12], where the nature of the charge and spin excitations is drastically different from the predictions of standard band-insulator theory. This affects the basic properties of the system (e.g., exchange interactions), and drastically changes charge and spin transport.In this joint experimental-theoretical work, we present a detailed study of the many-body effects in electronic structure of SMMs (pyH) 3 [Mn 4 O 3 Cl 7 (OAc) 3 ]·2MeCN (denoted below as Mn 4 for brevity) [19]. We use the cluster LDA+DMFT method [13] which combines the realistic ab initio calculations based on the local density approximation (LDA), and the accurate description of the correlation effects within the cluster dynamical mean field theory (CDMFT). Using the electron gap as a most convenient benchmark, we show that the gap value (1.8 eV) calculated within LDA+CDMFT is in good agreement with the optical conductivity measurements (showing the peak corresponding to vertical transitions at ∼1.8 eV). The approaches which neglect the electron correlations (LDA), or treat these correlation in a simplifi...

show abstract

mentioning

confidence: 85%

mentioning

confidence: 99%

Correlation effects in the electronic structure of theMn4molecular magnet

et al. 2008

View full text Add to dashboard Cite

show abstract

“…3a, b). Although naively one would expect that tunnelling to the heavy excitations would be more pronounced on the Ce-In layer, recent first principles calculations show that the amplitude of the hybridization of the f states with the out-of-plane spd electrons can be remarkably larger than the amplitude of the hybridization with the in-plane spd electrons 21 .…”

Section: Research Articlementioning

confidence: 99%

“…Various theoretical approaches, including several numerical studies, reproduce the generic composite band structure shown in Fig. 1d [20][21][22][23][24] . Recent theoretical modelling has also shown that tunnelling spectroscopy can be a powerful probe of this composite nature of heavy fermions [25][26][27][28] .…”

Section: Composite Heavy-fermion Excitationsmentioning

confidence: 99%

Visualizing heavy fermions emerging in a quantum critical Kondo lattice

Aynajian

Neto

Gyenis

et al. 2012

Nature

205

211

View full text Add to dashboard Cite

In solids containing elements with f orbitals, the interaction between f-electron spins and those of itinerant electrons leads to the development of low-energy fermionic excitations with a heavy effective mass. These excitations are fundamental to the appearance of unconventional superconductivity and non-Fermi-liquid behaviour observed in actinide- and lanthanide-based compounds. Here we use spectroscopic mapping with the scanning tunnelling microscope to detect the emergence of heavy excitations with lowering of temperature in a prototypical family of cerium-based heavy-fermion compounds. We demonstrate the sensitivity of the tunnelling process to the composite nature of these heavy quasiparticles, which arises from quantum entanglement of itinerant conduction and f electrons. Scattering and interference of the composite quasiparticles is used to resolve their energy-momentum structure and to extract their mass enhancement, which develops with decreasing temperature. The lifetime of the emergent heavy quasiparticles reveals signatures of enhanced scattering and their spectral lineshape shows evidence of energy-temperature scaling. These findings demonstrate that proximity to a quantum critical point results in critical damping of the emergent heavy excitation of our Kondo lattice system.Comment: preprint version, 26 pages, 6 figures. Supplementary: 15 pages, 14 figure

show abstract

“…Furthermore, the strength of the cf hybridization is reflected in a broad mid-infrared peak in the range 0.1 − 0.3 eV at low temperatures [4]. It was shown that a dynamical mean-field approach could capture these c -f hybridization features in the far-infrared region (where several maxima depending on the complexity of the hybridization could appear) as well as in the midinfrared region [5,6]. Although CeCu 2 Si 2 is one of the most investigated heavy-fermion compounds [7] yet, to the best of our knowledge, it does not belong to the large number of correlated electron materials whose optical properties were reported [8].…”

Section: Introductionmentioning

confidence: 99%

Far-infrared optical conductivity of CeCu₂Si₂

Sichelschmidt¹,

Herzog²,

Jeevan³

et al. 2013

J. Phys.: Condens. Matter

View full text Add to dashboard Cite

Abstract.[Journal ref.: J. Phys.: Condens. Matter 25, 065602 (2013)] We investigated the optical reflectivity of the heavy-fermion metal CeCu 2 Si 2 in the energy range 3 meV -30 eV for temperatures between 4K -300K. The results for the charge dynamics indicate a behavior that is expected for the formation of a coherent heavy quasiparticle state: Upon cooling the spectra of the optical conductivity indicate a narrowing of the coherent response. Below temperatures of 30 K a considerable suppression of conductivity evolves below a peak structure at 13 meV. We assign this gap-like feature to strong electron correlations due to the 4f -conduction electron hybridization.

show abstract

Modeling the Localized-to-Itinerant Electronic Transition in the Heavy Fermion System CeIrIn ₅

Cited by 217 publications

References 21 publications

Correlation effects in the electronic structure of theMn4molecular magnet

Correlation effects in the electronic structure of theMn4molecular magnet

Visualizing heavy fermions emerging in a quantum critical Kondo lattice

Far-infrared optical conductivity of CeCu₂Si₂

Contact Info

Product

Resources

About

Modeling the Localized-to-Itinerant Electronic Transition in the Heavy Fermion System CeIrIn 5

Cited by 217 publications

References 21 publications

Correlation effects in the electronic structure of theMn4molecular magnet

Correlation effects in the electronic structure of theMn4molecular magnet

Visualizing heavy fermions emerging in a quantum critical Kondo lattice

Far-infrared optical conductivity of CeCu2Si2

Contact Info

Product

Resources

About

Modeling the Localized-to-Itinerant Electronic Transition in the Heavy Fermion System CeIrIn ₅

Far-infrared optical conductivity of CeCu₂Si₂