We address the fundamental question of crossover from localized to itinerant state of a paradigmatic heavy fermionmaterial CeIrIn5. The temperature evolution of the one electron spectra and the optical conductivity is predicted from first principles calculation. The buildup of coherence in the form of a dispersive many body feature is followed in detail and its effects on the conduction electrons and optical conductivity of the material is revealed. We find multiple hybridization gaps and link them to the crystal structure of the material. Our theoretical approach explains the multiple peak structures observed in optical experiments and the sensitivity of CeIrIn5 to substitutions of the transition metal element and may provide a microscopic basis for the more phenomenological descriptions currently used to interpret experiments in heavy fermion systems.
We perform quantum Monte Carlo simulations of the itinerant-localized periodic Kondo-Heisenberg model for the underdoped cuprates to calculate the associated spin correlation functions. The strong electron correlations are shown to play a key role in the abrupt destruction of the quasi long-range antiferromagnetic order in the lightly doped regime.
We report an unconventional temperature dependence of the resistivity in several strongly correlated systems approaching a localized to itinerant electronic transition from the itinerant electron side. The observed resistivity, proportioanl to T^(3/2)over the entire range of materials discussed, cannot be explained within the framework of existing theories. We propose a model in which the scattering of the conduction electrons by locally cooperative bond-length fluctuations in a matrix of vibronic and Fermi-liquid electrons can account for the experimental data.
We use the density matrix renormalization group method to study the interplay of the localized and itinerant behaviors in the one-dimensional Kondo-Heisenberg model. We find signatures of simultaneously localized and itinerant behaviors of the local spins and attribute this duality to their simultaneous entanglement within the spin chain and with conduction electrons due to incomplete hybridization. We propose a microscopic definition of the hybridization parameter that measures this "partial" itinerancy. Our results provide a microscopic support for the dual nature of f-electrons and the resu…
Electrons in solids have been conventionally classified as either band-like itinerant ones or atomic-like localized ones depending on their properties. For heavy Fermion (HF) compounds, however, the f electrons show both itinerant and localized behaviours depending on temperature. Above the characteristic temperature T*, which is typically of the order of few K to few tens K, their magnetic properties are well described by the ionic f-electron models, suggesting that the f-electrons behave as 'localized' electrons. On the other hand, well below T*, their Fermi surfaces (FS's) have been observe…
It is demonstrated that itinerant-localized transition of heavy electrons occurs inside the magnetically ordered phase of the Kondo-Heisenberg lattice. The phase diagram and electronic structure are derived by means of the continuous-time quantum Monte Carlo combined with the dynamical mean-field theory. Around the itinerant-localized transition, nearly flat bands appear on the Fermi surface with almost vanishing quasi-particle renormalization factor. At the same time, there emerges a strong local magnetic fluctuation with a minute energy scale. Considering both antiferromagnetic and ferromagn…
A combination of the density functional theory and the single-site dynamical mean-field theory is employed to study the pressure dependence of electronic structure for cubic phase californium. We predict that its 5$f$ electrons could undergo an orbital-selective localized-itinerant transition under moderate pressure. The volume contraction causes remarkable charge redistribution and valence fluctuation behaviors, which are the driving forces of the divalent-trivalent transition. Additionally, we find that the angular momentum coupling mechanism is hardly affected by pressure. The 5$f$ orbital …
We report a photoemission study at room temperature on BaFe2X3 (X = S and Se) and CsFe2Se3 in which two-leg ladders are formed by the Fe sites. The Fe 2p core-level peaks of BaFe2X3 are broad and exhibit two components, indicating that itinerant and localized Fe 3d sites coexist similar to KxFe2-ySe2. The Fe 2p core-level peak of CsFe2Se3 is rather sharp and is accompanied by a charge-transfer satellite. The insulating ground state of CsFe2Se3 can be viewed as a Fe2+ Mott insulator in spite of the formal valence of +2.5. The itinerant versus localized behaviors can be associated with the stabi…
We present a microscopic examination for the itinerant-localized duality model which has been proposed to understand anomalous properties of strongly correlated systems like the heavy fermions by Kuramoto and Miyake, and also useful to describe the anomalous properties of the high-Tc cupurates. We show that the thermodynamic potential of the strongly interacting Hubbard model can be rearranged in the form of duality model on the basis of renormalized perturbation expansion of the Luttinger-Ward functional if the one-particle spectral weight exhibits triple peak structure. We also examine the i…
Collective excitations in magnetic materials can be investigated by means of inelastic neutron scattering. We show that this experimental method gives access to the complete spectrum of magnetic fluctuations through the energy- and momentum-dependence of the dynamical susceptibility. We focus on the dynamical properties of magnets with localized spin densities and of metals. From such studies, microscopic parameters like exchange integrals, spin-wave stiffness and relaxation times can be determined. This is of great help to test current theories in magnetism.
The temperature-dependent evolution pattern of 5f electrons helps to elucidate the long-standing itinerant-localized dual nature in plutonium-based compounds. In this work, we investigate the correlated electronic states of PuIn3 dependence on temperature by using a combination of the density functional theory and the dynamical mean-field theory. Not only the experimental photoemission spectroscopy is correctly reproduced, but also a possible hidden 5f itinerant-localized crossover is identified. Moreover, it is found that the quasiparticle multiplets from the many-body transitions gradually e…
We propose a simple model of charge and/or magnetic order formation in systems containing both localized and itinerant electrons coupled by the on-site, spin-dependent interaction that represents Coulomb repulsion and Hund's rule (a generalized Falicov-Kimball model). Ground state properties of the model are analyzed on the square lattice on a basis of the phase diagrams that have been constructed rigorously, but in a restricted configurational space. For intermediate values of the coupling constants there are considerable ranges of itinerant electron densities where phases with complex charge…
A number of recent experiments have highlighted a remarkable transformation of a large cuprate Fermi surface into small pockets in the underdoped region signalling a breakdown of a conventional Fermi liquid theory in the PG phase. A few phenomenological models have been recently put forward to account for this transformation. However, none of those models have been derived microscopically nor are totally compatible with experimental data. In the present work we show that the observed Fermi-surface reconstruction can be accounted for directly within a standard microscopic $t-J$ model of correla…
The standard mean field slave-boson solution for the infinite-$U$ Hubbard model is revised. A slightly modified version is proposed which includes properly the incoherent contribution of the localized states. In contrast to the standard mean field result, this new proposed solution defines a unique spectral function to be used in the calculation of local and not local quantities, and satisfies the correct thermodynamic relations. The same approach is applied also to the mean field approximation in terms of Hubbard operators. As a byproduct of this analysis, Luttinger's theorem is shown to be f…
The weak antiferromagnetism of URu${}_{2}$Si${}_{2}$ is discussed on the basis of a duality model which takes into account salient features of both itinerant fermions and "localized" component of spin degrees of freedom. The problem is analyzed in the framework of induced-moment mechanism by taking a singlet-singlet crystal field scheme together with the nesting property of partial Fermi surface of itinerant fermions . It is shown that the extremely small ordered moment $m$ of ${\cal O}$($10^{-2}$$\times$$μ_{B}$) can be compatible with the large specific-heat jump at the transition temperature…
In heavy-fermion compounds, f electrons show both itinerant and localized behaviour depending on the external conditions, and the hybridization between localized f electrons and itinerant conduction bands gives rise to their exotic properties like heavy-fermions, magnetic orders and unconventional superconductivity. Duo to the risk of handling radioactive actinide materials, the direct experimental evidence of the band structure evolution across the localized-itinerant and magnetic transitions for 5f electrons is lacking. Here, by using angle-resolved photoelectron spectroscopy, we revealed th…
Using femtosecond time-resolved resonant magnetic x-ray diffraction at the Ho L3 absorption edge, we investigate the demagnetization dynamics in antiferromagnetically ordered metallic Ho after femtosecond optical excitation. Tuning the x-ray energy to the electric dipole (E1, 2p -> 5d) or quadrupole (E2, 2p -> 4f) transition allows us to selectively and independently study the spin dynamics of the itinerant 5d and localized 4f electronic subsystems via the suppression of the magnetic (2 1 3-tau ) satellite peak. We find demagnetization timescales very similar to ferromagnetic 4f systems, sugge…
We study the interplay between correlation, itinerant ferromagnetism and local moment formation on the electron doped triangular lattice of sodium cobaltates Na$_x$CoO$_2$. We find that strong correlation renormalizes the Stoner criterion and stabilizes the paramagnetic state for $x<x_c\simeq0.67$. For $x>x_c$, ferromagnetic (FM) order emerges. The enhanced Na dopant potential fluctuations play a crucial role in the sodium rich phases and lead to an inhomogeneous FM state, exhibiting nonmagnetic Co$^{3+}$ patches, antiferromagnetic (AF) correlated regions, and FM clusters with AF domains. Hole…
Highly accurate numerical results for single-particle spectrum and order parameter are obtained for the magnetically ordered Kondo lattice by means of the dynamical mean-field theory combined with the continuous-time quantum Monte Carlo method. Hybridized energy bands involving local spins are identified in the Néel state as a hallmark of itinerant antiferromagnetism. At the boundary of the reduced Brillouin zone, the two-fold degeneracy remains in spite of the doubled unit cell. This degeneracy results if the molecular field felt by localized spins has identical magnitude and reversed directi…
To reveal the nature of elementary excitations in a quantum spin liquid (QSL), we measured low temperature thermal conductivity and specific heat of 1T-TaS$_2$, a QSL candidate material with frustrated triangular lattice of spin-1/2. The nonzero temperature linear specific heat coefficient $γ$ and the finite residual linear term of the thermal conductivity in the zero temperature limit $κ_0/T=κ/T(T\rightarrow 0)$ are clearly resolved. This demonstrates the presence of highly mobile gapless excitations, which is consistent with fractionalized spinon excitations that form a Fermi surface. Remark…
In this review we present results of our theoretical study of charge and spin ordering in strongly correlated electron systems obtained within various generalizations of the Falicov-Kimball model. The primary goal of this study was to identify crucial interactions that lead to the stabilization of various types of charge ordering in these systems, like the axial striped ordering, diagonal striped ordering, phase-separated ordering, phase-segregated ordering, etc. Among the major interactions that come into account, we have examined the effect of local Coulomb interaction between localized and …
We explore the possibility that polaronic distortions in the paramagnetic phase of La$_{0.67}$Ca$_{0.33}$MnO$_3$ manganites persist in the ferromagnetic phase by considering the observed electrical resistivity to arise from coexisting field- and temperature-dependent polaronic and band-electron fractions. We use an effective medium approach to compute the total resistivity of the two-component system, and find that a limit with low percolation threshold explains the data rather well. To test the validity of this model, we apply it to the thermoelectric coefficient. We propose a plausible mean-…
We show how the general features of the electronic structure of the Fe-based high-Tc superconductors are a natural setting for a selective localization of the conduction electrons to arise. Slave-spin and Dynamical mean-field calculations support this picture and allow for a comparison of the magnetic properties with experiments.
The sodium cobaltate family (NaxCoO2) is unique among transition metal oxides because the Co sits on a triangular lattice and its valence can be tuned over a wide range by varying the Na concentration x. Up to now detailed modeling of the rich phenomenology (which ranges from unconventional superconductivity to enhanced thermopower) has been hampered by the difficulty of controlling pure phases. We discovered that certain Na concentrations are specially stable and are associated with superlattice ordering of the Na clusters. This leads naturally to a picture of co-existence of localized spins …
We consider a two dimensional itinerant SYK model of spin-less fermions, with a linear dispersion, interacting via random long range all-to-all interactions. In the large-N limit, we find an asymptotic power series solution of the saddle-point equations, which demonstrate that the SYK interactions drive the formation of localized states in the strong coupling regime. By calculating the current-current correlation function, the ground state is shown to be insulating. Finally, we calculate the out-of-time-correlator (OTOC), which has a $t$-linear growth in time and an associated logarithmic grow…
FeCrAs displays an unusual electrical response that is neither metallic in character nor divergent at low temperatures, as expected for an insulating response, and therefore it has been termed a "nonmetal-metal". We carried out neutron scattering experiments on powder and single crystal samples to study the magnetic dynamics and critical fluctuations in FeCrAs. Magnetic neutron diffraction measurements find Cr3+ magnetic order setting in at 115 K with the mean-field critical exponent. Neutron spectroscopy, however, observes gapless stiff magnetic fluctuations emanating from magnetic positions …
Cerium (Ce)-based heavy-fermion materials have a characteristic double-peak structure (mid-IR peak) in the optical conductivity [$σ(ω)$] spectra originating from the strong conduction ($c$)--$f$ electron hybridization. To clarify the behavior of the mid-IR peak at a low $c$-$f$ hybridization strength, we compared the $σ(ω)$ spectra of the isostructural antiferromagnetic and heavy-fermion Ce compounds with the calculated unoccupied density of states and the spectra obtained from the impurity Anderson model. With decreasing $c$-$f$ hybridization intensity, the mid-IR peak shifts to the low-energ…
We report the electronic and magnetic behaviour of the frustrated triangular metallic antiferromagnet 2H-AgNiO2 in high magnetic fields (54 T) using thermodynamic and transport measurements. Here localized d electrons are arranged on an antiferromagnetic triangular lattice nested inside a honeycomb lattice with itinerant d electrons. When the magnetic field is along the easy axis we observe a cascade of field-induced transitions, attributed to the competition between easy-axis anisotropy, geometrical frustration and coupling of the localized and itinerant system. The quantum oscillations data …
These three metallic systems do not exhibit any magnetic ordering despite experiments show the existence of localized moments with large antiferromagnetic exchange: this is a consequence of the strong geometric frustration (Y(Sc)Mn_{2} and LiV_{2}O_{4} have the Pyrochlore structure, while beta-Mn has a more complicated frustrated structure). Another common feature is their very large specific heat coefficient γ=C/T (420 mJ mole^{-1} K^{-2} for LiV_{2}O_{4}). Several explanations have been proposed for this ''3d heavy fermion behavior'', including a 3d-Kondo effect. However the similarities bet…
We report a systematic enhancement of the pressure dependence of TN in A2+[V2]O4 spinels as the V-V separation approaches the critical separation for a transition to itinerant-electron behavior. An intermediate phase between localized and itinerant electron behavior is identified in Zn[V2]O4 and Mg[V2]O4 exhibiting mobile holes as large polarons. In Zn[V2]O4, cooperative ordering of V-V pairs below a Ts=TN does not totally suppress the V3+-ion spins at ambient pressure, but makes TN to decrease with pressure. Our results demonstrate that Zn[V2]O4 and Mg[V2]O4 are less localized than previously…
The electronic structure and magnetism of LiFeO$_{2}$Fe$_{2}$Se$_{2}$ are investigated using the first-principle calculations. The ground state is N$\acute{e}$el antiferromagnetic (AFM) Mott insulating state for Fe1 with localized magnetism in LiFeO$_{2}$ layer and striped AFM metallic state for Fe2 with itinerant magnetism in Fe$_{2}$Se$_{2}$ layer, accompanied with a weak interlayer AFM coupling between Fe1 and Fe2 ions, resulting in a coexistence of localized and itinerant magnetism. Moreover, the layered LiFeO$_{2}$ is found to be more than an insulating block layer but responsible for enh…
A hybrid lattice-statistical model of doubly decorated two-dimensional lattices, which have localized Ising spins at its nodal sites and itinerant electrons delocalized over decorating sites, is exactly solved with the help of a generalized decoration-iteration transformation. Under the assumption of a quarter filling of each couple of the decorating sites, the ground state constitutes either spontaneously long-range ordered ferromagnetic or ferrimagnetic phase in dependence on whether the ferromagnetic or antiferromagnetic interaction between the localized Ising spins and itinerant electrons …
SrRu2O6 has unique magnetic properties. It is characterized by a very high Néel temperature, despite its quasi-two-dimensional structure, and has a magnetic moment more than twice reduced compared to the formal ionic count. First principles calculations show that only an ideal Neel ordering in the Ru plane is possible, with no other metastable magnetic solutions, and, highly unusually, yield dielectric gaps for both antiferromagnetic and nonmagnetic states. We demonstrate that this strange behavior is the result of the formation of very specific electronic objects, recently suggested for a geo…
A new kind of phase transition is proposed for lattice fermion systems with simplified f^2 configurations at each site. The free energy of the model is computed in the mean-field approximation for both the itinerant state with the Kondo screening, and a localized state with the crystalline electric field (CEF) singlet at each site. The presence of a first-order phase transition is demonstrated in which the itinerant state changes into the localized state toward lower temperatures. In the half-filled case, the insulating state at high temperatures changes into a metallic state, in marked contra…
In a recent paper [Phys. Rev. Lett. 91, 117201 (2003)], it is argued that an itinerant antiferromagnet in an external magnetic field undergoes a spin-flip transition, in marked contrast with the behavior of a localized antiferromagnet: for a weak magnetic field, the magnetization is parallel to the field, and flips to the perpendicular configuration at a critical value of the field. In this Comment we show that these conclusions are incorrect. The canted state (not considered in the Letter) is the antiferromagnetic ground state of the system up to a critical value of the field where the normal…
The CeIn3-xSnx cubic heavy fermion system presents an antiferromagnetic transition at T_N = 10 K, for x = 0, that decreases continuously down to 0 K upon Sn substitution at a critical concentration of x_c ~ 0.65. In the vicinity of T_N -> 0 the system shows non-Fermi liquid behavior due to antiferromagnetic critical fluctuations. For a high Sn content, x > 2.2, intermediate valence effects are present. In this work we show that Gd3+-doped electron spin resonance (ESR) probes a change in the character of the Ce 4f electron, as a function of Sn substitution. The Gd3+ ESR results indicate a trans…
In solids, strong repulsion between electrons can inhibit their movement and result in a "Mott" metal-to-insulator transition (MIT), a fundamental phenomenon whose understanding has remained a challenge for over 50 years. A key issue is how the wave-like itinerant electrons change into a localized-like state due to increased interactions. However, observing the MIT in terms of the energy- and momentum-resolved electronic structure of the system, the only direct way to probe both itinerant and localized states, has been elusive. Here we show, using angle-resolved photoemission spectroscopy (ARP…
Quantum materials that feature magnetic long-range order often reveal complex phase diagrams when localized electrons become mobile. In many materials magnetism is rapidly suppressed as electronic charges dissolve into the conduction band. In materials where magnetism persists, it is unclear how the magnetic properties are affected. Here we study the evolution of the magnetic structure in Nd(1-x)Ce(x)CoIn(5) from the localized to the highly itinerant limit. We observe two magnetic ground states inside a heavy-fermion phase that are detached from unconventional superconductivity. The presence o…
Electron correlations tend to generate local magnetic moments that usually order if the lattices are not too frustrated. The hexagonal compound SrRu$_2$O$_6$ has a relatively high Neel temperature but small local moments, which seem to be at odds with the nominal valence of Ru$^{5+}$ in the $t_{2g}^3$ configuration. Here, we investigate the electronic property of SrRu$_2$O$_6$ using density functional theory (DFT) combined with dynamical-mean-field theory (DMFT). We find that the strong hybridization between Ru $d$ and O $p$ states results in a Ru valence that is closer to $+4$, leading to the…
The generalized decoration-iteration transformation is adopted to treat exactly a hybrid model of doubly decorated two-dimensional lattices, which have localized Ising spins at their nodal lattice sites and itinerant electrons delocalized over pairs of decorating sites. Under the assumption of a half filling of each couple of the decorating sites, the investigated model system exhibits a remarkable spontaneous antiferromagnetic long-range order with an obvious quantum reduction of the staggered magnetization. It is shown that the critical temperature of the spontaneously long-range ordered qua…
We study collective spin excitations of a magnetically ordered state in a multi-component system composed of both itinerant electrons and local moments. Here the induced spin-density-wave (SDW) ordering of itinerant electrons and the collinear antiferromangetic (AF) ordering of local moments are locked together via a Hund's rule coupling. We show that the Goldstone theorem still holds at the RPA level with the gapless spin wave protected inside the small SDW gap of itinerant electrons, which, however, is fragile in the presence of ion-anisotropy. A gapped out-of-phase spin mode extending over …
NaOsO$_{\text{3}}$ undergoes a metal-insulator transition (MIT) at 410 K, concomitant with the onset of antiferromagnetic order. The excitation spectra have been investigated through the MIT by resonant inelastic x-ray scattering (RIXS) at the Os L$_{\text{3}}$ edge. Low resolution ($ΔE \sim$ 300 meV) measurements over a wide range of energies reveal that local electronic excitations do not change appreciably through the MIT. This is consistent with a picture in which structural distortions do not drive the MIT. In contrast, high resolution ($ΔE \sim $ 56 meV) measurements show that the well-d…
We investigate the spin fluctuations and the pairing symmetry in A$_{x}$Fe$_{2-y}$Se$_{2}$ by the fluctuation exchange approximation. Besides the on-site interactions, the next-nearest-neighbor antiferromagnetic coupling $J_{2}$ is also included. We find that both the itinerant and the localized natures of electrons are important to describe the recent experimental results of the spin fluctuations and the pairing symmetry. In particular, a small $J_{2}$ coupling can change the pairing gap from the d-wave symmetry to the s-wave symmetry. We have also studied the real-space structures of the gap…
We present a core-level photoemission study of Sr3(Ru 1-xMnx)2O7, in which we monitor the evolution of the Ru-3d fine structure versus Mn substitution and probing depth. In both Ru 3d3/2 and 3d5/2 core levels we observe a clear suppression of the metallic features, i.e. the screened peaks, implying a sharp transition from itinerant to localized character already at low Mn concentrations. The comparison between soft and hard x-ray photoemission, which provides tunable depth sensitivity, reveals that the degree of localized/metallic character for Ru is different at the surface than in the bulk.
The electronic structures of cerium-based ternary 122 compounds Ce$M_{2}$Si$_{2}$, where $M =$ Ru, Rh, Pd, and Ag, are investigated systematically by using the density functional theory in combination with the single-site dynamical mean-field theory. The momentum-resolved spectral functions, total and 4$f$ partial density of states, self-energy functions, and valence state fluctuations are calculated. The obtained results are in good accord with the available experimental data. It is suggested that, upon increasing atomic number from Ru to Ag, the 4$f$ electrons should become increasingly loca…
A theory of the underlying metallic state of large-U$_d$ high-Tc cuprates is presented starting from the covalent Cu-2O 3-band model associated with a sufficiently small copper occupancy. U$_d=\infty$ is dealt by the slave fermion approach. Diagrammatic low order NCA theory in terms of the Cu-O hopping is supplemented with two independent slave particle chemical potentials which implement the U(1) local gauge invariance "at average", thus avoiding the mean-field approximations. The resulting hole spectra consist of itinerant and localized states. The itinerant states close to the Fermi level a…
Localized spins and itinerant electrons rarely coexist in geometrically-frustrated spinel lattices. We show that the spinel CoV2O4 stands at the crossover from insulating to itinerant behavior and exhibits a complex interplay between localized spins and itinerant electrons. In contrast to the expected paramagnetism, localized spins supported by enhanced exchange couplings are frustrated by the effects of delocalized electrons. This frustration produces a non-collinear spin state and may be responsible for macroscopic spin-glass behavior. Competing phases can be uncovered by external perturbati…
Intricacies of Frustrated Magnetism in the Kondo Metal YbAgGe
PSI Center for Neutron and Muon Sciences（保罗谢勒研究所中子与μ子科学中心）；Department of Physics and Astronomy, Iowa State University（爱荷华州立大学物理与天文系）；Ames National Laboratory（艾姆斯国家实验室）；Neutron Scattering Division, Oak Ridge National Laboratory（橡树岭国家实验室中子散射部）；Dresden High Magnetic Field Laboratory (HLD-EMFL), Helmholtz-Zentrum Dresden-Rossendorf（德累斯顿强磁场实验室（HLD-EMFL），赫尔霍兹德累斯顿-罗斯多夫中心）；ISIS Facility, STFC Rutherford Appleton Laboratory（STFC卢瑟福阿普尔顿实验室ISIS设施）；Institut Laue-Langevin（朗之万研究所）
Magnetism in topological materials creates phases exhibiting quantized transport phenomena with applications in spintronics and quantum information. The emergence of such phases relies on strong interaction between localized spins and itinerant states comprising the topological bands, and the subsequent formation of an exchange gap. However, this interaction has never been measured in any intrinsic magnetic topological material. Using a multimodal approach, this exchange interaction is measured in MnBi2Te4, the first realized intrinsic magnetic topological insulator. Interrogating nonequilibri…
The localized-itinerant nature of Ce-4$f$ valence electrons in heavy fermion compound CeIn$_{3}$ under pressure is studied thoroughly by means of the combination of density functional theory and single-site dynamical mean-field theory. The detailed evolutions of electronic structures of CeIn$_{3}$, including total and partial density of states, momentum-resolved spectral functions, and valence state histograms etc., are calculated in a wide pressure range where the corresponding volume compression $V/V_0 \in [0.6,1.0]$ (here $V_0$ is the experimental crystal volume) at $T \cong 116$ K. Upon in…
The temperature dependence of magnetization and specific heat of the ferromagnetic compound DyFe2Zn20 has been measured in detail in various magnetic fields. We have observed anomalous magnetic behavior, i.e., a strong anisotropy at 2 K, disappearance of this anisotropy between approximately 30 K and T_c, and anomalous behavior of the specific heat in the magnetic fields near 20 K. These anomalous phenomena have been analyzed based on the strong exchange interaction between the Fe itinerant electrons and the Dy localized electrons as well as the crystalline electric field, Zeeman energy, and a…
The layered cobaltite [Ca$_2$CoO$_3$]$_{0.62}$[CoO$_2$], often expressed as the approximate formula Ca$_3$Co$_4$O$_9$, is a promising candidate for efficient oxide thermoelectrics but an origin of its unusual thermoelectric transport is still in debate. Here we investigate \textit{in-plane} anisotropy of the transport properties in a broad temperature range to examine the detailed conduction mechanism. The in-plane anisotropy between $a$ and $b$ axes is clearly observed both in the resistivity and the thermopower, which is qualitatively understood with a simple band structure of the triangular…
We discuss the form of the damping of magnetic excitations in a metal near a ferromagnetic instability. The paramagnon theory predicts that the damping term should have the form $Ω/Γ(q)$ with $Γ(q) \propto q$ (the Landau damping). However, the experiments on uranium metallic compounds UGe$_2$ and UCoGe showed that $Γ(q)$ tends to a constant value at vanishing $q$. A non-zero $Γ(0)$ is impossible in systems with one type of carriers (either localized or itinerant) because it would violate the spin conservation. It has been conjectured recently that a non-zero $Γ(q)$ in UGe$_2$ and UCoGe may be …
High-resolution photoemission spectroscopy and realistic ab-initio calculations have been employed to analyze the onset and progression of d-sp hybridization in Fe impurities deposited on alkali metal films. The interplay between delocalization, mediated by the free-electron environment, and Coulomb interaction among d-electrons gives rise to complex electronic configurations. The multiplet structure of a single Fe atom evolves and gradually dissolves into a quasiparticle peak near the Fermi level with increasing the host electron density. The effective multi-orbital impurity problem within th…
Identifying the nature of magnetism, itinerant or localized, remains a major challenge in condensed-matter science. Purely localized moments appear only in magnetic insulators, whereas itinerant moments more or less co-exist with localized moments in metallic compounds such as the doped-cuprate or the iron-based superconductors, hampering a thorough understanding of the role of magnetism in phenomena like superconductivity or magnetoresistance. Here we distinguish two antiferromagnetic modulations with respective propagation wave vectors of $Q_{\pm}$ = ($H \pm 0.557(1)$, 0, $L \pm 0.150(1)$) a…
We present a unified theory of magnetism and superconductivity of $UGe_2$. To this end, we consider part of $5f$ uranium electrons as mostly itinerant and other ones as mostly localized. The main feature that distinguishes the localized from the itinerant electrons is the effect of the pressure on them. The pressure strongly screens the itinerant electrons while the localized ones are almost unaffected. The screening of itinerant electrons leads to decreasing of their Coulomb repulsion, therefore to formation of doubly occupied and empty states. These states are spin-singlet and the effective …
In a system where selective Mott localization is realized, some electrons show a gap to charge excitations while others do not. A hybridization between these two kind of electrons will lead to a smoothening of this sharp difference and can even bring the system back to a complete delocalization. We show here that there is a large region of parameters at finite hybridization where the selective localization persists and the system shows a partial filling of the selective gap with incoherent states, giving rise to a pseudogap. This result is illustrated here in a two orbital Hubbard model with H…
Many-body perturbation theory in the GW approach is applied to lanthanide oxides, using the local-density approximation plus a Hubbard U correction (LDA+U) as the starting point. Good agreement between the G0W0 density of states and experimental spectra is observed for CeO2 and Ce2O3. Unlike the LDA+U method G0W0 exhibits only a weak dependence on U in a physically meaningful range of U values. For the whole lanthanide sesquioxide (Ln2O3) series G0W0@LDA+U reproduces the main features found for the optical experimental band gaps. The relative positions of the occupied and unoccupied f-states p…
