We explore the momentum-sector-selective metal insulator transitions recently found in the eight - site dynamical cluster approximation to the two-dimensional Hubbard model. The phase diagram in the space of interaction and second-neighbor hopping is established. The initial transitions from Fermi-liquid like to sector-selective phases are found to be of second order, caused by the continuous opening of an energy gap whereas the other transitions are found to be of first order. In the sector-selective phase the Fermi surface regions which are not gapped are found to have a non-Fermi-liquid self-energy. We demonstrate that the phenomenon is not caused by the Van Hove divergence in the density of states. The sector-selective and insulating phases are characterized by a cluster spin correlation function that is strongly peaked at the commensurate antiferromagnetic wave vector $(π,π)$ but the model has no nematic instability. Comparison to dynamical mean-field studies on smaller clusters is made.
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 indicate…
Comment on: "Orbital-selective Mott transitions in the anisotropic two-band Hubbard model at finite temperatures" by C. Knecht, N. Bluemer, and P. G. J. van Dongen, cond-mat/0505106
详细比较了Liebsch [Phys.Rev.B70，165103（2004）]和C. Knecht，N. Bluemer和P.G. J. van Dongen [cond-mat/0505106（提交至Phys. Rev. Lett.）]给出了这两个结果被证明是非常一致的。因此，Knecht等人的主张：“在早期使用QMC和IPT的研究中没有看到第二次转变”和“我们的高精度数据纠正了Liebsch早期的QMC结果”被证明是没有根据的。
We use time-dependent non-equilibrium dynamical mean-field theory with weak-coupling auxiliary-field continuous time quantum Monte Carlo as an impurity solver to study the thermalization behavior of the mass-imbalanced single-band Hubbard model after a quench of the Coulomb interaction from the non-interacting limit to a finite positive value. By contrast, when the Coulomb interaction in our model is increased under equilibrium conditions, the quasi-particle weight for spin-up and spin-down (the mass imbalance) electrons approach zero simultaneously, indicating the absence of an orbital select…
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 a…
We study non-local correlations in a three-orbital Hubbard model defined on an extended one-dimensional chain using determinant quantum Monte Carlo and density matrix renormalization group methods. We focus on a parameter with robust Hund's coupling, which produces an orbital selective Mott phase (OSMP) at intermediate values of the Hubbard U, as well as an orbitally ordered ferromagnetic insulating state at stronger coupling. An examination of the orbital and spin-correlation functions indicates that the orbital ordering occurs before the onset of magnetic correlations in this parameter regim…
A recently introduced one-dimensional three-orbital Hubbard model displays orbital-selective Mott phases with exotic spin arrangements such as spin block states [J. Rincón {\em et al.}, Phys. Rev. Lett. \textbf{112}, 106405 (2014)]. In this publication we show that the Constrained-Path Quantum Monte Carlo (CPQMC) technique can accurately reproduce the phase diagram of this multiorbital one-dimensional model, paving the way to future CPQMC studies in systems with more challenging geometries, such as ladders and planes. The success of this approach relies on using the Hartree-Fock technique to p…
Competition between charge-density-wave and superconducting orders on eight-leg square Hubbard cylinders
Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory（斯坦福物质能科学研究所，SLAC国家加速器实验室）；Department of Materials Science and Engineering, Stanford University（斯坦福大学材料科学与工程系）；Geballe Laboratory for Advanced Materials, Stanford University（斯坦福大学格巴莱先进材料实验室）；Department of Physics, Stanford University（斯坦福大学物理系）
We study the finite-temperature properties of the half-filled two-band Hubbard model in the presence of Hund's rule coupling and orbital anisotropy. We use the mean-field treatment of the $Z_2$ slave-spin theory with a finite-temperature extension of the zero-temperature gauge variable previously developed by Hassan and de' Medici http://dx.doi.org/10.1103/PhysRevB.81.035106}{Phys. Rev. B {\bf 81}, 035106 (2010)}]. We consider the instability of the Fermi liquid phases and how it is enhanced by the Hund's rule. We identify paramagnetic solutions that have zero quasi-particle weight with bad me…
Employing a recently developed many-body technique that allows for the incorporation of thermal effects, the rich phase diagram of a two dimensional two orbital (degenerate $d_{xz}$ and $d_{yz}$) Hubbard model is presented varying temperature and the repulsion $U$. Our main result is the finding at intermediate $U$ of a novel antiferromagnetic orbital selective state where an effective dimensional reduction renders one direction insulating and the other metallic. Possible realizations of this state are discussed. In addition we also study nematicity above the Néel temperature. After a careful …
Quantum orbital selective Mott (OSM) transitions are investigated within dynamical mean-field theory based on a two-orbital Hubbard model with different bandwidth at half filling. We find two distinct OSM phases both showing coexistence of itinerant electrons and localized spins, dependent on whether the Hund's coupling is full or of Ising type. The critical values and the nature of the OSM transitions are efficiently determined by entanglement entropy. We reveal that vanishing of the Kondo energy scale evidenced by absence of local spin fluctuations at low frequency in local dynamical spin su…
While a specific kind of strange metal is increasingly found to be the "normal" states in a wide variety of unconventional superconductors, its microscopic origin is presently a hotly debated enigma. Using dynamical mean-field theory (DMFT) based on hybridization expansion of continuous-time quantum Monte-Carlo (CTQMC) solver for an extended two-band Hubbard model (2BHM), we investigate the conditions underlying the emergence of such a metal. Specifically, we tie strange metallicity to an orbital-selective Mottness in 2BHM or momentum-selective Mott phase (OSMP) in 2D Hubbard models inspired b…
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 localisation while the wider one being still itinerant. At quarter-filling, the physical behaviour 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 favour of the wider one, which also become more correlated than the for…
We present a comprehensive study of the spin excitations - as measured by the dynamical spin structure factor $S(q,ω)$ - of the so-called block-magnetic state of low-dimensional orbital-selective Mott insulators. We realize this state via both a multi-orbital Hubbard model and a generalized Kondo-Heisenberg Hamiltonian. Due to various competing energy scales present in the models, the system develops periodic ferromagnetic islands of various shapes and sizes, which are antiferromagnetically coupled. The 2$\times$2 particular case was already found experimentally in the ladder material BaFe$_2$…
We studied the electronic structure of $β$-uranium, which has five non-equivalent atomic sites in its unit cell, by means of the density functional theory plus Hubbard-$U$ correction. We found that the 5$f$ electronic correlations in $β$-uranium are moderate. More interesting, their strengths are site selective, depending on the averaged bond length between the present uranium atom and its neighbors. As a consequence, the 5$f$ density of states, occupation matrices, and charge distributions of $β$-uranium manifest strongly site dependence.
We investigate charge fluctuations in the two-dimensional Hubbard model as a function of doping, interaction strength, next-nearest-neighbor hopping, and temperature within the eight-site dynamical cluster approximation. In the regime of intermediate interaction strengths, we find that $d$ density wave fluctuations, which had previously been postulated using analytical arguments, are present and strong but cannot be interpreted as the cause of the pseudogap in the model, due to their evolution with doping and interaction strength. For all parameters away from half filling, the charge fluctuati…
The recent detailed study of quasi-one-dimensional iron-based ladders, with the $3d$ iron electronic density $n = 6$, has unveiled surprises, such as orbital-selective phases. However, similar studies for $n=6$ iron chains are still rare. Here, a three-orbital electronic Hubbard model was constructed to study the magnetic and electronic properties of the quasi-one-dimensional $n=6$ iron chain Ce$_2$O$_2$FeSe$_2$, with focus on the effect of doping. Specifically, introducing the Hubbard $U$ and Hund $J_{H}$ couplings and studying the model via the density matrix renormalization group, we report…
We use the slave-spin mean-field approach to study particle-hole symmetric one- and two-band Hubbard models in presence of Hund's 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 sla…
The dynamical mean-field theory is employed to study the orbital-selective Mott transition (OSMT) of the two-orbital Hubbard model with nearest neighbor hopping and next-nearest neighbor (NNN) hopping. The NNN hopping breaks the particle-hole symmetry at half filling and gives rise to an asymmetric density of states (DOS). Our calculations show that the broken symmetry of DOS benefits the OSMT, where the region of the orbital-selective Mott phase significantly extends with the increasing NNN hopping integral. We also find that Hund's rule coupling promotes OSMT by blocking the orbital fluctuat…
The effects of mass imbalance in a three-component Hubbard model are studied by the dynamical mean-field theory combined with exact diagonalization. The model describes a fermion-fermion mixture of two different particle species with a mass imbalance. One species is two-component fermion particles, and the other is single-component ones. The local interaction between particle species is considered isotropically. It is found that the mass imbalance can drive the mixture from insulator to metal. The insulator-metal transition is a species-selective-like transition of lighter mass particles and o…
