The orbital degrees of freedom are of vital importance in explanation of various phenomena. Among them is the orbital-selective Mott transition (OSMT), which is thought to occur in several materials as Ca 2− x Sr x RuO 4 and La n+1 Ni n O 3 n +1 . OSMT is usually studied in the infinite-dimension limit, and for the time being, it is not clear if it could survive in one-dimensional (1D) case. There exist two scenarios for the OSMT: upon increasing the interaction in a two-band system i) one of the bands becomes insulating, while the other remains metallic and ii) one of the bands becomes empty, while the other may eventually undergo a single-band Mott insulator transition. In this work, we present a preliminary study of the two-orbital Hubbard model by means of Density Matrix Renormalization Group in 1D at quarter-filling, where the second scenario seems to be realized. In particular, we study the orbital densities, double occupancies and form-factors also in the case of finite inter-orbital inter-site hopping.
The orbital degrees of freedom are of vital importance in explanation of various phenomena. Among them is the orbital-selective Mott transition (OSMT), which is thought to occur in several materials as Ca 2− x Sr x RuO 4 and La n+1 Ni n O 3 n +1 . OSMT is usually studied in the infinite-dimension limit, and for the time being, it is not clear if it could survive in one-dimensional (1D) case. There exist two scenarios for the OSMT: upon increasing the interaction in a two-band system i) one of the bands becomes insulating, while the other remains metallic and ii) one of the bands becomes empty, while the other may eventually undergo a single-band Mott insulator transition. In this work, we present a preliminary study of the two-orbital Hubbard model by means of Density Matrix Renormalization Group in 1D at quarter-filling, where the second scenario seems to be realized. In particular, we study the orbital densities, double occupancies and form-factors also in the case of finite inter-orbital inter-site hopping.
We study by dynamical mean-field theory the ground state of a quarter-filled Hubbard model of two bands with different bandwidths. At half-filling, this model is known to display an orbital selective Mott transition, with the narrower band undergoing Mott localization while the wider one being still itinerant. At quarter-filling, the physical behavior is different and to some extent reversed. The interaction generates an effective crystal field splitting, absent in the Hamiltonian, that tends to empty the narrower band in favor of the wider one, which also become more correlated than the former at odds with the orbital selective paradigm. Upon increasing the interaction, the depletion of the narrower band can continue till it empties completely and the system undergoes a topological Lifshitz transition into a half-filled single-band metal that eventually turns insulating. Alternatively, when the two bandwidths are not too different, a first order Mott transition intervenes before the Lifshitz's one. The properties of the Mott insulator are significantly affected by the interplay between spin and orbital degrees of freedom.
We study the Mott metal-insulator transition in the two-band Hubbard model with different hopping amplitudes t1 and t2 for the two orbitals on the two-dimensional square lattice by using non-magnetic variational wave functions, similarly to what has been considered in the limit of infinite dimensions by dynamical mean-field theory. We work out the phase diagram at half filling (i.e. two electrons per site) as a function of R = t2/t1 and the on-site Coulomb repulsion U, for two values of the Hund's coupling J = 0 and J/U = 0.1. Our results are in good agreement with previous dynamical mean-field theory calculations, demonstrating that the non-magnetic phase diagram is only slightly modified from infinite to two spatial dimensions. Three phases are present: a metallic one, for small values of U, where both orbitals are itinerant; a Mott insulator, for large values of U, where both orbitals are localized because of the Coulomb repulsion; and the so-called orbital-selective Mott insulator (OSMI), for small values of R and intermediate Us, where one orbital is localized while the other one is still itinerant. The effect of the Hund's coupling is two-fold: on one side, it favors the full Mott phase over the OSMI; on the other side, it stabilizes the OSMI at larger values of R.
Using the dynamical mean field theory with Lanczos method as its impurity solver, we study the orbital-selective Mott transition (OSMT) in the two-orbital J model and Jz model. In the multi-orbital systems, the Mott metal-insulator transition occurs successively when the widths of the bands are different. As the narrow orbital becomes Mott insulator while the wide orbital is still in metallic phase, we find an orbital-selective Mott phase (OSMP). There are two different Hubbard models that are frequently used to describe the OSMT, which are named J model and Jz model, respectively. The J Model is composed of the whole Hund's rule coupling terms, including the spin-flip term, the pair-hopping term and the Ising type Hund's rule coupling term. However, there is only Ising type Hund's rule coupling term in the Jz model.#br#We study the ratio of bandwidth W2/W1 on the OSMT by analyzing the results of the density of states and quasi-particle weight. Comparing the phase diagrams obtained from the J and Jz models with the Hund's rule coupling J(Jz)=U/4, we find that the OSMP region of the J model is much larger than that of the Jz model when W2/W1=0.5 or W2/W1=0.2. When the ratio of bandwidth increases to W2/W1=0.8, the OSMP disappears completely in the Jz model. However in the J model, we can still find the OSMT but the area of the OSMP shrinks significantly. Therefore, the OSMT happens more easily in the J model than in the Jz model.#br#In order to discuss the cooperative effect of the bandwidth and Hund's rule coupling on the OSMT, we compare the phase diagrams for different Hund's rule couplings J(Jz)=U/4 and J(Jz)=U/2. We find that when the bandwidth W2/W1≥q 0.7, the OSMT disappears in Jz model in the case of either Jz=U/4 or Jz=U/2. However, the OSMP always exists in the J model if the bandwidths of the two orbitals are different, suggesting that the rotation invariances of the Hund's rule couplings can protect the OSMP. Therefore, one should be more careful when using the Jz model instead of the J model to study the OSMP.
We study the conductivity, density of states, and magnetic correlations of a two-dimensional, two-band fermion Hubbard model using determinant quantum Monte Carlo (DQMC) simulations. We show that an orbitally selective Mott transition (OSMT) occurs in which the more weakly interacting band can be metallic despite complete localization of the strongly interacting band. The DQMC method allows us to test the validity of the use of a momentum independent self-energy which has been a central approximation in previous OSMT studies. In addition, we show that long range antiferromagnetic order (LRAFMO) is established in the insulating phase, similar to the single band, square lattice Hubbard Hamiltonian. Because the critical interaction strengths for the onset of insulating behavior are much less than the bandwidth of the itinerant orbital, we suggest that LRAFMO plays a key role in the transitions.
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=U2) and the Hund's coupling is absent (J=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 and 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. These spectral features may act as precursors to OSMT in more realistic systems with finite Hund's coupling (J>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.
We investigate the infinite-dimensional two-orbital Hubbard model at arbitrary band fillings. By means of the self-energy functional approach, we discuss the stability of the metallic state in the systems with same and different bandwidths. It is found that the Mott insulating phases are realized at commensurate band fillings. Furthermore, it is clarified that the orbital selective Mott phase with one orbital localized and the other itinerant is stabilized even at fractional band fillings in the system with different bandwidths.