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Register a new userTwo-orbital model for CeB$_6$
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Authors
Dheeraj Kumar Singh
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We describe a two-orbital tight-binding model with bases belonging to the $Gamma_8$ quartet. The model captures several characteristics of the Fermiology unravelled by the recent angle-resolved photoemission spectroscopic (ARPES) measurements on cerium hexaboride CeB$_6$ samples cleaved along different high-symmetry crystallographic directions, which includes the ellipsoid-like Fermi surfaces (FSs) with major axes directed along $Gamma$-X. We calculate various multipolar susceptibilities within the model and identify the susceptibility that shows the strongest divergence in the presence of standard onsite Coulomb interactions and discuss its possible implication and relevance with regard to the signature of strong ferromagnetic correlations existent in various phases as shown by the recent experiments.
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Under zero magnetic field, a quadrupolar order parameter at q_Q=(1/2,1/2,1/2) in a typical antiferro-quadrupole (AFQ) ordering compound CeB6 has been observed for the first time by means of a resonant X-ray scattering (RXS) te chnique. The RXS is observed at the 2p->5d dipole transition energy of the Ce L3-edge. Using this RXS technique to observe the pure order parameter of the AFQ state, the magnetic phase diagram of Phase II is first determined.
We investigated the ground state symmetry of the cubic hidden order compound CeB$_6$ by means of core level non-resonant inelastic x-ray scattering (NIXS). The information is obtained from the directional dependence of the scattering function that arises from higher than dipole transitions. Our new method confirms that the ground state is well described using a localized crystal-field model assuming a $Gamma_8$ quartet ground state.
In strongly correlated multi-orbital systems, various ordered phases appear. In particular, the orbital order in iron-based superconductors attracts much attention since it is considered to be the origin of the nematic state. In order to clarify the essential condition for realizing orbital orders, we study simple two-orbital ($d_{xz}$, $d_{yz}$) Hubbard model. We find that the orbital order, which corresponds to the nematic order, appears due to the vertex corrections even in the two-orbital model. Thus, $d_{xy}$ orbital is not essential to realize the nematic orbital order. The obtained orbital order depends on the orbital dependence and the topology of fermi surfaces. We also find that another type of orbital order, which is rotated $45^circ$, appears in the heavily hole-doped case.
We have investigated the electronic states of CeB$_6$ and have directly calculated the RKKY interaction on the basis of the 74-orbital effective Wannier model which includes 14 Ce-$f$ orbitals and 60 conduction ($c$) orbitals of Ce-$d,s$ and B-$p,s$ derived from the density-functional theory bandstructure calculation. By using not only the $c$-band dispersion but also the $f$-$c$ mixing matrix elements of the Wannier model, the realistic couplings for all 15 active multipole moments in $Gamma_8$ quartet subspace are obtained in the wavevector $q$-space and real-space. Both of the $Gamma_{5g}$ quadrupoles $(O_{yz},O_{zx},O_{xy})$ and the $Gamma_{2u}$ octupole $T_{xyz}$ couplings are maximally enhanced with $q=(pi,pi,pi)$ which naturally explains the phase II of the antiferro-quadrupolar ordering at $T_{Q}=3.2$ K, and are also enhanced with $q=(0,0,0)$ corresponding to the elastic softening of $C_{44}$. Also the couplings of the $Gamma_{5u}$ octupoles $T_{x}^{beta}$, $T_{y}^{beta}$ and $T_{z}^{beta}$ are quite large for $q=(pi,0,0)$, $(0,pi,0)$ and $(0,0,pi)$, which yields the antiferro-octupolar ordering of a possible candidate for phase IV of Ce$_{x}$La$_{1-x}$B$_6$. The intersite vector dependence of the RKKY couplings exhibit different long-range, oscillating, isotropic and anisotropic behaviors depending on the types of the multipole moments. The present approach enables us to provide the information about the possible multipole ordering in an unbiased way and is easily available for other localized $f$ electron materials once the $c$ states and $f$-$c$ mixing elements are given from the bandstructure calculation.
We study the interplay between the electron-electron (e-e) and the electron-phonon (e-ph) interactions in the two-orbital Hubbard-Holstein model at half filling using the dynamical mean field theory. We find that the e-ph interaction, even at weak couplings, strongly modifies the phase diagram of this model and introduces an orbital-selective Peierls insulating phase (OSPI) that is analogous to the widely studied orbital-selective Mott phase (OSMP). At small e-e and e-ph coupling, we find a competition between the OSMP and the OSPI, while at large couplings, a competition occurs between Mott and charge-density-wave (CDW) insulating phases. We further demonstrate that the Hunds coupling influences the OSPI transition by lowering the energy associated with the CDW. Our results explicitly show that one must be cautious when neglecting the e-ph interaction in multiorbital systems, where multiple electronic interactions create states that are readily influenced by perturbing interactions.
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