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arXiv:2112.03794 · Physical Review Research

In-gap band in the one-dimensional two-orbital Kanamori-Hubbard model with interorbital Coulomb interaction

N. Aucar Boidi, H. Fernández García, Y. Núñez-Fernández, K. Hallberg

Published Dec 23, 2021• 8 citations
arXivHTMLPDF

Abstract

We study the electronic spectral properties at zero temperature of the one-dimensional (1D) version of the degenerate two-orbital Kanamori-Hubbard model, one of the well-established frameworks to study transition metal compounds, using state-of-the-art numerical techniques based on the density matrix renormalization group. While the system is Mott insulating for the half-filled case, as expected for an interacting 1D system, we find interesting and rich structures in the single-particle density of states (DOS) for the hole-doped system. In particular, we find the existence of in-gap states which are pulled down to lower energies from the upper Hubbard band with increasing the interorbital Coulomb interaction $V$. We analyze the composition of the DOS by projecting it onto different local excitations, and we observe that for large dopings these in-gap excitations are formed mainly by interorbital holon-doublon (HD) states and their energies follow approximately the HD states in the atomic limit. We observe that the Hund interaction $J$ increases the width of the in-gap band, as expected from the two-particle fluctuations in the Hamiltonian. The observation of a finite density of states within the gap between the Hubbard bands for this extended 1D model indicates that these systems present a rich excitation spectra which could help us understand the microscopic physics behind multiorbital compounds.

DOI
10.1103/physrevresearch.3.043213

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We study the electronic spectral properties at zero temperature of the one-dimensional (1D) version of the degenerate two-orbital Kanamori-Hubbard model, one of the well-established frameworks to study transition metal compounds, using state-of-the-art numerical techniques based on the density matrix renormalization group. While the system is Mott insulating for the half-filled case, as expected for an interacting 1D system, we find interesting and rich structures in the single-particle density of states (DOS) for the hole-doped system. In particular, we find the existence of in-gap states which are pulled down to lower energies from the upper Hubbard band with increasing the interorbital Coulomb interaction VVV. We analyze the composition of the DOS by projecting it onto different local excitations, and we observe that for large dopings these in-gap excitations are formed mainly by interorbital holon-doublon (HD) states and their energies follow approximately the HD states in the atomic limit. We observe that the Hund interaction JJJ increases the width of the in-gap band, as expected from the two-particle fluctuations in the Hamiltonian. The observation of a finite density of states within the gap between the Hubbard bands for this extended 1D model indicates that these systems present a rich excitation spectra which could help us understand the microscopic physics behind multiorbital compounds.
We calculate and resolve with unprecedented detail the local density of states (DOS) and momentum-dependent spectral functions at zero temperature of one of the key models for strongly correlated electron materials, the degenerate two-orbital Kanamori-Hubbard model, by means of the dynamical mean-field theory, which uses the density matrix renormalization group as the impurity solver. When the system is hole doped and in the presence of a finite interorbital Coulomb interaction, we find the emergence of a novel holon-doublon in-gap subband which is split by the Hund's coupling. We also observe interesting features in the DOS, such as the splitting of the lower Hubbard band into a coherent narrowly dispersing peak around the Fermi energy, and another subband which evolves with the chemical potential. We characterize the main transitions giving rise to each subband by calculating the response functions of specific projected operators and by comparing with the energies in the atomic limit. The detailed results for the spectral functions found in this work pave the way to study with great precision the microscopic quantum behavior in correlated materials.
We study the nondegenerate one-dimensional two-orbital Hubbard model with an interorbital Coulomb interaction. By means of the density-matrix renormalization group technique, we calculate the local single-particle density of states and the optical conductivity at zero temperature. We find that a finite interorbital Coulomb repulsion VVV generates a different class of states within the Mott-Hubbard band which has a large weight of holon-doublon pairs, which we hence call the holon-doublon band (HDB). When VVV is sufficiently large, the HDB specifies the gapless low-energy excitations, and the system becomes an unconventional correlated metal. Optical conductivity results resolve different metallic behaviors for zero and finite interaction VVV. Compared to the case without an interorbital interaction, the conductivity is strongly reduced in the correlated holon-doublon metal for finite VVV. In addition, the absorption spectrum is dominated by the HDB, which is clearly distinguishable from the Mott-Hubbard band.
We investigate the Mott transition in a two-band Hubbard-Kanamori model using dynamical mean-field theory with the density matrix renormalization group and the numerical renormalization group (NRG) as impurity solvers. The study focuses on the case where the intraorbital and interorbital Coulomb interactions are equal (U=U2U={U}_{2}U=U2​) and the Hund's coupling is absent (J=0J=0J=0). Our spectral analysis for this case confirms the absence of an orbital-selective Mott transition (OSMT) even in systems with very distinct bandwidths (t1{t}_{1}t1​ and t2{t}_{2}t2​ parameters for wide and narrow band, respectively) indicating a simultaneous Mott transition occurring in both bands. Notably, the NRG results show the emergence of a pseudo-gap-like feature and a central peak in the narrow band, whose characteristics depend on the hopping parameter t2{t}_{2}t2​. These spectral features may act as precursors to OSMT in more realistic systems with finite Hund's coupling (J>0J>0J>0). Furthermore, in the Mott insulating phase, the self-energies for both bands diverge, indicating that the Mott transition represents a topological phase transition for both bands. Our results underscore the importance of accurate impurity solvers in capturing the density of states and detailed spectral structures.
Multiorbital interactions have the capacity to produce an interesting kind of doublon-holon bound state that consists of a single-hole state in one band and a doubly occupied state in another band. Interband doublon-holon pair excitations in the two-orbital Hubbard model are studied by using dynamical mean-field theory with the Lanczos method as the impurity solver. We find that the interband bound states may provide several in-gap quasiparticle peaks in the density of states of the narrow band in the orbital-selective Mott phase with a small Hund's rule coupling (JJJ). There exists a corresponding energy relation between the in-gap states of the narrow band and the peaks in the excitation spectrum of the doublon for the wide band. We also find that the spin-flip and pair-hopping Hund interactions can divide one quasiparticle peak into two peaks, where the splitting energy increases linearly with increasing JJJ. Strong Hund's rule coupling can move the interband doublon-holon pair excitations outside the Mott gap and restrict the bound states by suppressing the orbital selectivity of the doubly occupied and single-hole states.
We explore the ground-state properties of a one-dimensional model with two orbitals per site, where, in addition to atomic energies $\ifmmode\pm\else\textpm\fi{}M$ and intra- and interorbital hoppings, the intraorbital Hubbard (U)(U)(U) and nearest-neighbor density-density (V)(V)(V) repulsions are included. Our results are primarily based on a Jastrow-Slater wave function and variational Monte Carlo methods but also corroborated by density-matrix renormalization group calculations. In the noninteracting limit, when varying M>0M>0M>0, a gapless point separates a trivial phase from a topological one. The inclusion of a finite Hubbard-UUU repulsion does not give rise to any phase transition within the topological region, inducing a smooth crossover into a Haldane (spin gapped) insulator; notably, the string-order parameter, which characterizes the latter phase, is already finite in the noninteracting limit. Most importantly, at finite values of UUU, the transition between the trivial and topological states is not direct, since an emergent insulator, which shows evidence of sustaining gapless spin excitations, intrudes between them. A small-VVV interaction further stabilizes the intermediate insulator, while a sufficiently large value of this nearest-neighbor repulsion gives rise to two different charge-density wave insulators, one fully gapped and another still supporting gapless spin excitations. Our results demonstrate the richness of multiorbital Hubbard models, in the presence of a topologically nontrivial band structure, and serve as a basis for future investigations on similar two-dimensional models.
Low-energy excitations in correlated electron systems may show intricate behaviors and provide essential insights into the dynamics of quantum states and phase transitions. Here, we study a typical half-filled two-orbital Hubbard model featuring the so-called holon-doublon (HD) low-energy excitations in the orbital-selective Mott phase (OSMP), where the principal form of the low-energy excitations has been considered to be a HD bound state. We employ standard single-site dynamical mean-field theory (DMFT), using NORG as an improved impurity solver to calculate the spectral functions at zero temperature. We show that the HD bound state gives an incomplete or even wrong picture for the low-energy excitations. Instead, the excitations are composed of a Kondo-like state in the wide band and a doublon in the narrow band, termed as interband Kondo-like (IBK) bound states. Remarkably, we find that, as the bandwidths of the two bands approach each other, anomalous IBK bound-state excitations appear in the metallic wide band. Our study provides a new picture for the low-energy excitations in the OSMP.