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Register a new userSlave Boson Theory of Orbital Differentiation with Crystal Field Effects: Application to UO$_2$
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We derive an exact operatorial reformulation of the rotational invariant slave boson method and we apply it to describe the orbital differentiation in strongly correlated electron systems starting from first principles. The approach enables us to treat strong electron correlations, spin-orbit coupling and crystal field splittings on the same footing by exploiting the gauge invariance of the mean-field equations. We apply our theory to the archetypical nuclear fuel UO$_2$, and show that the ground state of this system displays a pronounced orbital differention within the $5f$ manifold, with Mott localized $Gamma_8$ and extended $Gamma_7$ electrons.
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Motivated by the anomalous temperature dependence of the c-axis resistivity of Sr$_2$RuO$_4$, the dimensional crossover from a network of perpendicular one-dimensional chains to a two-dimensional system due to a weak hybridization between the perpendicular chains is studied. The corresponding two-orbital Hubbard model is treated within a slave-boson mean-field theory (SBMFT) to take correlation effects into account such as the spin-charge separation on the one-dimensional chains. Using an RPA-like formulation for the Greens function of collective spinon-holon excitations the emergence of quasiparticles at low-temperatures is examined. The results are used to discuss the evolution of the spectral density and the c-axis transport within a tunneling approach. For the latter a regime change between low- and high-temperature regime is found in qualitative accordance with experimental data.
We use the slave-spin mean-field approach to study particle-hole symmetric one- and two-band Hubbard models in presence of Hunds coupling interaction. By analytical analysis of Hamiltonian, we show that the locking of the two orbitals vs.,orbital-selective Mott transition can be formulated within a Landau-Ginzburg framework. By applying the slave-spin mean-field to impurity problem, we are able to make a correspondence between impurity and lattice. We also consider the stability of the orbital selective Mott phase to the hybridization between the orbitals and study the limitations of the slave-spin method for treating inter-orbital tunnellings in the case of multi-orbital Bethe lattices with particle-hole symmetry.
Using a rotationally invariant version of the slave-boson approach in spin space we analyze the stability of stripe phases with large unit cells in the two-dimensional Hubbard model. This approach allows one to treat strong electron correlations in the stripe phases relevant in the low doping regime, and gives results representative of the thermodynamic limit. Thereby we resolve the longstanding controversy concerning the role played by the kinetic energy in stripe phases. While the transverse hopping across the domain walls yields the largest kinetic energy gain in the case of the insulating stripes with one hole per site, the holes propagating along the domain walls stabilize the metallic vertical stripes with one hole per two sites, as observed in the cuprates. We also show that a finite next-nearest neighbor hopping $t$ can tip the energy balance between the filled diagonal and half-filled vertical stripes, which might explain a change in the spatial orientation of stripes observed in the high $T_c$ cuprates at the doping $xsimeq 1/16$.
A method to calculate the crystal field parameters {it ab initio} is proposed and applied to trivalent rare earth impurities in yttrium aluminate and to Tb$^{3+}$ ion in TbAlO$_3$. To determine crystal field parameters local Hamiltonian expressed in basis of Wannier functions is expanded in a series of spherical tensor operators. Wannier functions are obtained by transforming the Bloch functions calculated using the density functional theory based program. The results show that the crystal field is continuously decreasing as the number of $4f$ electrons increases and that the hybridization of $4f$ states with the states of oxygen ligands is important. Theory is confronted with experiment for Nd$^{3+}$ and Er$^{3+}$ ions in YAlO$_3$ and for Tb$^{3+}$ ion in TbAlO$_3$ and a fair agreement is found.
Nonresonant inelastic x-ray scattering (NIXS) has been performed on single crystals of UO$_2$ to study the direction dependence of higher-order-multipole scattering from the uranium $O_{4,5}$ edges (90--110 eV). By comparing the experimental results with theoretical calculations the symmetry of the ground state is confirmed directly as the crystal-field (CF) $Gamma_5$ triplet state within the $J$ = 4 manifold. The results also demonstrate that the directional dichroism of the NIXS spectra is sensitive to the CF strength and establish NIXS as a tool for probing CF interactions quantitatively.
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