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Register a new userSpecific Heat-Coefficient of YbAl3 Studied by Combined Nearly Free Electron Conduction Band Hybridized with Localized f Electrons with Correlation Effect
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Based on the recently proposed band model, the electronic specific heat of moderately heavy electron compound YbAl$_3$ are investigated. The band term of the Hamiltonian consists of three parts; conduction electrons described by the nearly free electron method, localized 4f electrons of Yb ions and the hybridization term between these electrons. Extracting several bands near the Fermi level, we reconstruct the low-energy effective Hamiltonian in order to consider the correlation effect, which is studied by using the self-consistent second order perturbation theory combined with local approximation. The temperature dependence of the specific heat $c_{rm v}(T)$ is calculated as a function of temperature $T$ from the numerical derivative of the internal energy. Sommerfeld coefficient $gamma$ is also calculated from the direct formula. The overall structure of $c_{rm v}(T)/T$ is in quantitative agreement with the experimental results, which have the characteristic two-peak structures. They originate from the correlation effect and the structure of the non-interacting density of states, respectively. We show that our effective Hamiltonian yielding the realistic band structure may describe quantitatively heavy electron compounds with conduction bands composed of s- or p- electrons.
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In the analysis of the heavy electron systems, theoretical models with c-f hybridization gap are often used. We point out that such a gap does not exist and the simple picture with the hybridization gap is misleading in the metallic systems, and present a correct picture by explicitly constructing an effective band model of YbAl_3. Hamiltonian consists of a nearly free electron model for conduction bands which hybridize with localized f-electrons, and includes only a few parameters. Density of states, Sommerfeld coefficient, f-electron number and optical conductivity are calculated and compared with the band calculations and the experiments.
For more than three decades, nearly free electron elemental metals have been a topic of debate because the computed bandwidths are significantly wider in the local density approximation to density-functional theory (DFT) than indicated by angle-resolved photoemission experiments. Here, we systematically investigate this using first-principles calculations for alkali and alkaline-earth metals using DFT and various beyond-DFT methods such as meta-GGA, G$_0$W$_0$, B3LYP, and DFT+eDMFT. We find that the static non-local exchange and correlation, as partly included in the B3LYP hybrid functional, significantly increase the bandwidths even compared to LDA, while the G$_0$W$_0$ bands are only slightly narrower than in LDA. The agreement with the ARPES is best when the local approximation to the self-energy is used in the DFT+eDMFT method. We infer that even moderately correlated systems with partially occupied s-orbitals, which were assumed to approximate the uniform electron gas, are very well described in terms of short-range dynamical correlations that are only local to an atom.
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 the exact diagonalization scheme describes the whole range of hybridizations.
The intermediate valence compound YbAl3 exhibits a broad magnetic excitation with characteristic energy E1 ~ 50meV, of order of the Kondo energy (TK ~ 600-700K). In the low temperature (T < Tcoh ~ 40K) Fermi liquid state, however, a new magnetic excitation arises at E2 ~ 33meV, which lies in the hybridization gap that exists in this compound. We show, using inelastic neutron scattering on a single-crystal sample, that while the scattering at energies near E1 has the momentum (Q-) dependence expected for interband scattering across the indirect gap, the scattering near E2 is independent of Q. This suggests that it arises from a spatially-localized excitation in the hybridization gap.
Contrary to the longtime and widely conceived belief, we proved that the specific heat coefficient $gamma$ --also called Sommerfeld coefficient -- of the interacting Fermion system is not renormalized by the wave-function renormalization factor $Z$ as far as the system remains a Fermi liquid state.
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