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Register a new userFermi-Surface Modeling of Light-Rare-Earth Hexaborides with 2D-ACAR Spectroscopy
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Two dimensional angular correlation of the positron annihilation radiation (2D-ACAR) spectra are measured for $mathrm{LaB}_6$ along high symmetry directions and compared with first principle calculations based on density functional theory (DFT). This allows the modeling of the Fermi surface in terms of ellipsoid electron pockets centered at $X$-points elongated along the $Sigma$ axis (${Gamma-M}$ direction). The obtained structure is in agreement with quantum oscillation measurements and previous band structure calculations. For the isostructural topologically not-trivial $mathrm{SmB}_6$ the similar ellipsoids are connected through necks that have significantly smaller radii in the case of $mathrm{LaB}_6$. A theoretical analysis of the 2D-ACAR spectra is also performed for $mathrm{CeB}_6$ including the on-site repulsion $U$ correction to the local-density approximation (LDA+$U$) of the DFT. The similarities of 2D-ACAR spectra and the Fermi-surface projections of these two compounds allow to infer that both $mathrm{LaB}_6$ and $mathrm{CeB}_6$ are topologically trivial correlated metals.
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In rare-earth cage compounds, the guest 4f ion cannot be considered as fixed at the centre of its cage. As result of the electronic degeneracy of the 4f shell, single-ion or collective mechanisms can redistribute the ion inside the cage, which can be described in terms of multipolar components. These mechanisms and their influence are here discussed and illustrated in relation with the rare-earth hexaboride series. Warning: Following our oral presentation, this manuscript should have appeared in the Proceedings of SCES 2014 (SCES 2014, International Conference on Strongly Correlated Electron Systems, held 7 - 11 July 2014 in Grenoble). An infuriated referee decided otherwise stating, in substance, that ... it could corrupt the youth ... (the very few interested in this particular the subject). The casual reader is here free to appreciate how far this corruption goes...
Strong electron correlations in rare earth hexaborides can give rise to a variety of interesting phenomena like ferromagnetism, Kondo hybridization, mixed valence, superconductivity and possibly topological characteristics. The theoretical prediction of topological properties in SmB$_{6}$ and YbB$_{6}$, has rekindled the scientific interest in the rare earth hexaborides, and high-resolution ARPES has been playing a major role in the debate. The electronic band structure of the hexaborides contains the key to understand the origin of the different phenomena observed, and much can be learned by comparing the experimental data from different rare earth hexaborides. We have performed high-resolution ARPES on the (001) surfaces of YbB$_{6}$, CeB$_{6}$ and SmB$_{6}$. On the most basic level, the data show that the differences in the valence of the rare earth element are reflected in the experimental electronic band structure primarily as a rigid shift of the energy position of the metal 5$textit{d}$ states with respect to the Fermi level. Although the overall shape of the $textit{d}$-derived Fermi surface contours remains the same, we report differences in the dimensionality of these states between the compounds studied. Moreover, the spectroscopic fingerprint of the 4$textit{f}$ states also reveals considerable differences that are related to their coherence and the strength of the $textit{d}$-$textit{f}$ hybridization. For the SmB$_6$ case, we use ARPES in combination with STM imaging and electron diffraction to reveal time dependent changes in the structural symmetry of the highly debated SmB$_{6}$(001) surface. All in all, our study highlights the suitability of electron spectroscopies like high-resolution ARPES to provide links between electronic structure and function in complex and correlated materials such as the rare earth hexaborides.
Using Fourier-transform infrared spectroscopy and optical ellipsometry, room temperature spectra of complex conductivity of single crystals of hexaborides Gd$_x$La$_{1-x}$B$_6$, $x$(Gd)$=0$, 0.01, 0.1, 0.78, 1 are determined in the frequency range 30$-$35000$~cm^{-1}$. In all compounds, in addition to the Drude free-carrier spectral component, a broad excitation is discovered with the unusually large dielectric contribution $Delta$$varepsilon$=5000 -- 15000 and non-Lorentzian lineshape. It is suggested that the origin of the excitation is connected with the dynamic cooperative Jahn-Teller effect of B$_6$ clusters. Analysis of the spectra together with the results of DC and Hall resistivity measurements shows that only 30$-$50$%$ of the conduction band electrons are contributing to the free carrier conductivity with the rest being involved in the formation of an overdamped excitation, thus providing possible explanation of remarkably low work function of thermoemission of Gd$_x$La$_{1-x}$B$_6$ and non-Fermi-liquid behavior in GdB$_6$ crystals.
Two-dimensional angular correlation of annihilation radiation (2D-ACAR) and Compton scattering are both powerful techniques to investigate the bulk electronic structure of crystalline solids through the momentum density of the electrons. Here we apply both methods to a single crystal of Pd to study the electron momentum density and the occupancy in the first Brillouin zone, and to point out the complementary nature of the two techniques. To retrieve the 2D spectra from 1D Compton profiles, a new direct inversion method (DIM) is implemented and benchmarked against the well-established Cormacks method. The comparison of experimental spectra with first principles density functional theory calculations of the electron momentum density and the two photon momentum density clearly reveals the importance of positron probing effects on the determination of the electronic structure. While the calculations are in good agreement with the experimental data, our results highlight some significant discrepancies.
We have studied the absorption spectra of x-ray irradiation-induced Ce2+ and Pr2+ ions in crystals of alkaline-earth fluorides. We have calculated absorption spectra of divalent praseodymium ions in SrF2 crystals doped with Pr2+ for the first time. The calculated spectra agree rather well with the experimental data. In crystals containing induced Ce2+ ions we have found strong electron-phonon coupling. In BaF2, we do not observe bands corresponded to divalent Ce or Pr ions.
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