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arXiv:1512.00275 · Chinese Physics B

Doping-driven orbital-selective Mott transition in multi-band Hubbard models with crystal field splitting

Yilin Wang, Li Huang, Liang Du, Xi Dai

Published Mar 1, 2016• 8 citations
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Abstract

We have studied the doping-driven orbital-selective Mott transition in multi-band Hubbard models with equal band width in the presence of crystal field splitting. Crystal field splitting lifts one of the bands while leaving the others degenerate. We use single-site dynamical mean-field theory combined with continuous time quantum Monte Carlo impurity solver to calculate a phase diagram as a function of total electron filling N and crystal field splitting Δ . We find a large region of orbital-selective Mott phase in the phase diagram when the doping is large enough. Further analysis indicates that the large region of orbital-selective Mott phase is driven and stabilized by doping. Such models may account for the orbital-selective Mott transition in some doped realistic strongly correlated materials.

DOI
10.1088/1674-1056/25/3/037103

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We investigate the effects of crystal field splitting in a doped two-band Hubbard model with different bandwidths within dynamical mean-field theory (DMFT), using a quantum Monte Carlo impurity solver. In addition to an orbital-selective Mott phase (OSMP) of the narrow band, which is adiabatically connected with the well-studied OSMP in the half-filled case without crystal field splitting, we find, for sufficiently strong interaction and a suitable crystal field, also an OSMP of the wide band. We establish the phase diagram (in the absence of magnetic or orbital order) at moderate doping as a function of interaction strength and crystal field splitting and show that also the wide-band OSMP is associated with non-Fermi-liquid behavior in the case of Ising-type Hund rule couplings. Our numerical results are supplemented by analytical strong-coupling studies of spin order and spectral functions at integer filling.
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We investigate a quarter-filled two-band Hubbard model involving a crystal-field splitting, which lifts the orbital degeneracy as well as an interorbital hopping (interband hybridization). Both terms are relevant to the realistic description of correlated materials such as transition-metal oxides. The nature of the Mott metal-insulator transition is clarified and is found to depend on the magnitude of the crystal-field splitting. At large values of the splitting, a transition from a two-band to a one-band metal is first found as the on-site repulsion is increased and is followed by a Mott transition for the remaining band, which follows the single-band (Brinkman-Rice) scenario well documented previously within dynamical mean-field theory. At small values of the crystal-field splitting, a direct transition from a two-band metal to a Mott insulator with partial orbital polarization is found, which takes place simultaneously for both orbitals. This transition is characterized by a vanishing of the quasiparticle weight for the majority orbital but has a first-order character for the minority orbital. It is pointed out that finite-temperature effects may easily turn the metallic regime into a bad metal close to the orbital polarization transition in the metallic phase.