Understanding ferromagnetism mechanism in doped Mott insulators on frustrated lattices remains challenging at intermediate coupling and finite doping. Here, we study the itinerant ferromagnetism and propose its mechanism in doped Mott insulators on a geometrically frustrated triangular lattice. Using large-scale density matrix renormalization group (DMRG) and unrestricted Hartree-Fock mean-field methods, we reveal that itinerant ferromagnetism appears at intermediate coupling ($10\lesssim U\ll\infty$) near 50% electron doping in the triangular-lattice Hubbard model. By analyzing all microscopic hopping processes, we find that doublon-singlon exchange alone drives the fully polarized ferromagnetism and uncovers the particle-hole asymmetry. We also establish the magnetic phase diagram and compare local spin correlations with recent experiments. Random phase approximation and DMRG calculations consistently confirm that the ferromagnetism persists when $SU(2)$ symmetry is explicitly broken by magnetic anisotropy. These results clarify a microscopic route to itinerant ferromagnetism at intermediate coupling and finite doping in doped Mott insulators.
The small-cluster exact-diagonalization calculations and the projector quantum Monte Carlo method are used to examine the competing effects of geometrical frustration and interaction on ferromagnetism in the Hubbard model on the Shastry-Sutherland lattice. It is shown that the geometrical frustration stabilizes the ferromagnetic state at high electron concentrations ($n \gtrsim 7/4$), where strong correlations between ferromagnetism and the shape of the noninteracting density of states are observed. In particular, it is found that ferromagnetism is stabilized only for these values of frustrati…
The magnetic properties and Mott transition of the half-filled Hubbard model on the 1/5 depleted square lattice with frustration is studied at zero temperature by the variational cluster approximation. The $(π,π)$ Néel ordering (AF) is stable in a wide region of the phase diagram and almost completely veils the non-magnetic Mott transition for the unfrustrated case. However, AF is severely suppressed by the frustration and even with moderate frustrations the non-magnetic Mott transition takes place in the range where the intra-dimer hoppings are larger than the intra-plaquette hoppings.
Impact of geometrical frustration on charge transport near the Mott transition in pyrochlore (Y$_{1-x}$Cd$_{x}$)$_{2}$Mo$_{2}$O$_{7}$
为了探索阻挫晶格强关联电子系统中的新的自旋-电荷耦合现象，研究了烧绿石结构空穴掺杂自旋玻璃（Mott）绝缘体（Y $_{1-x}$ Cd $_{x}$）$_{2}$ Mo $_{2}$ O $_{7}$的电荷输运和动力学.在空穴掺杂导致自旋玻璃态消失的同时，出现了具有强重整化电子质量的扩散金属输运，这种输运没有长程自旋有序，这是由几何阻挫引起的强反铁磁自旋涨落引起的.
The two-orbital Hubbard model on a square lattice at quarter filling (electron number per site $n=1$) is investigated by the variational Monte Carlo method. For the variational wave function, we include short-range doublon-holon binding factors. We find that the energy of this wave function is lower than that of the density-density Jastrow wave function partially including long-range correlations used in a previous study. We introduce frustration to the model by the next-nearest-neighbor hopping $t'$ in addition to the nearest-neighbor hopping $t$. For $t'=0$, a ferromagnetic state with stagge…
The recently investigated $1T$-polymorph of monolayer NbSe$_2$ revealed an insulating behaviour suggesting a star-of-David phase with $\sqrt{13}\,\times\sqrt{13}$ periodicity associated with a Mott insulator, reminiscent of $1T$-TaS$_2$. In this work, we examine this novel two-dimensional material from first principles. We find an instability towards the formation of an incommensurate charge-density-wave (CDW) and establish the star-of-David phase as the most stable commensurate CDW. The mottness in the star-of-David phase is confirmed and studied at various levels of theory: the spin-polarize…
We study the effects of electron doping in Mott insulators containing d^4 ions such as Ru4+, Os4+, Rh5+, and Ir5+ with J=0 singlet ground state. Depending on the strength of the spin-orbit coupling, the undoped systems are either nonmagnetic or host an unusual, excitonic magnetism arising from a condensation of the excited J=1 triplet states of t_2g^4. We find that the interaction between J-excitons and doped carriers strongly supports ferromagnetism, converting both the nonmagnetic and antiferromagnetic phases of the parent insulator into a ferromagnetic metal, and further to a nonmagnetic me…
Nonmagnetic Insulating States near the Mott Transitions on Lattices with Geometrical Frustration and Implications for $κ$-(ET)$_2$Cu$_2(CN)_3$
我们研究了各向异性三角晶格上的哈伯德模型的相图，它也代表了$κ$型BEDT-TTF化合物的模型。与平均场预测相反，路径积分重整化群计算显示了普遍存在的反铁磁绝缘体和顺磁金属的三明治绝缘体。超导相没有像磁通相那样出现简单的平移对称破缺，这意味着它是一个真正的莫特绝缘体。我们讨论了在$κ$ -（ET）$_2$ Cu $_2(CN)_3$中发现的绝缘相的可能相关性。
Here we present polarized neutron reflectometry measurements exploring thin film heterostructures comprised of a strongly correlated Mott state, GdTiO$_3$, embedded with SrTiO$_3$ quantum wells. Our results reveal that the net ferromagnetism inherent to the Mott GdTiO$_3$ matrix propagates into the nominally nonmagnetic SrTiO$_3$ quantum wells and tracks the magnetic order parameter of the host Mott insulating matrix. Beyond a well thickness of 5 SrO layers, the magnetic moment within the wells is dramatically suppressed, suggesting that quenched well magnetism comprises the likely origin of q…
Ground State Properties of the Doped Kitaev-Heisenberg Chain: Topological Superconducting and Mott Insulating Phases Driven by Magnetic Frustration
University of Warsaw（华沙大学）；TU Wien（维也纳工业大学）；Technical University Dresden（德累斯顿工业大学）；Institute for Theoretical Solid State Physics, IFW Dresden（德累斯顿联邦材料研究所理论固态物理研究所）
The intertwined charge, spin, orbital, and lattice degrees of freedom could endow 5d compounds with exotic properties. Current interest is focused on electromagnetic interactions in these materials, whereas the important role of lattice geometry remains to be fully recognized. For this sake, we investigate pressure-induced phase transitions in the spin-orbit Mott insulator Sr3Ir2O7 with Raman, electrical resistance, and x-ray diffraction measurements. We reveal an interesting magnetic transition coinciding with a structural transition at 14.4 GPa, but without a concurrent insulator-metal trans…
Inspired by the Nagaoka ferromagnetism, we propose an itinerant model to study the transition between the Mott singlet state and a ferromagnetic state by emulating a doping process in finite lattices. In the Nagaoka ferromagnetism, the total spin of the system takes the maximum value when an electron is removed from the half-filled system. To incorporate a procedure of the electron removal, our model contains extra sites as a reservoir of electrons, and the chemical potential of the reservoir controls the distribution of electrons. As a function of the chemical potential, the system exhibits g…
Doped perovskite cobaltites (e.g., La$_{1-x}$Sr$_x$CoO$_3$) have been extensively studied for their spin-state physics, electronic inhomogeneity, and insulator-metal transitions. Ferromagnetically-interacting spin-state polarons emerge at low $x$ in the phase diagram of these compounds, eventually yielding long-range ferromagnetism. The onset of long-range ferromagnetism ($x \approx 0.18$) is substantially delayed relative to polaron percolation ($x \approx 0.05$), however, generating a troubling inconsistency. Here, Monte-Carlo simulations of a disordered classical spin model are used to esta…
CaCo$_{2-y}$As$_2$ is an unusual itinerant magnet with signatures of extreme magnetic frustration. The conditions for establishing magnetic order in such itinerant frustrated magnets, either by reducing frustration or increasing electronic correlations, is an open question. Here we use results from inelastic neutron scattering and magnetic susceptibility measurements and density functional theory calculations to show that hole doping in Ca(Co$_{1-x}$Fe$_{x}$)$_{2-y}$As$_{2}$ suppresses magnetic order by quenching the magnetic moment while maintaining the same level of magnetic frustration. The…
The ferromagnetic semiconductor Ba2NiOsO6 (Tmag ~100 K) was synthesized at 6 GPa and 1500 °C. It crystallizes into a double perovskite structure [Fm-3m; a = 8.0428(1) Å], where the Ni2+ and Os6+ ions are perfectly ordered at the perovskite B-site. We show that the spin-orbit coupling of Os6+ plays an essential role in opening the charge gap. The magnetic state was investigated by density functional theory calculations and powder neutron diffraction. The latter revealed a collinear ferromagnetic order in a >21 kOe magnetic field at 5 K. The ferromagnetic gapped state is fundamentally different …
Double-exchange ferromagnetism of fermionic atoms in a $p$-orbital hexagonal lattice
Hefei National Research Center for Physical Sciences at the Microscale and School of Physical Sciences, University of Science and Technology of China（合肥微尺度物质科学国家研究中心和中国科学技术大学物理科学学院）；Department of Physics and Astronomy, George Mason University（乔治梅森大学物理与天文系）；Department of Physics and Astronomy and IQ Initiative, University of Pittsburgh（匹兹堡大学物理与天文系及IQ倡议）
We investigate the finite temperature properties of the half filled Hubbard model in two dimensions, with onsite interaction ($U$), in presence of (frustrating) next nearest neighbor hopping ($t^{\prime}$) using a semiclassical approximation scheme. We show that introduction of $t^{\prime}$ results in a finite temperature pseudogapped (PG) phase that separates the small $U$ Fermi liquid and large $U$ Mott insulator. We map out the PG to normal metal crossover temperature scale ($T^*$) as a function of $U$ and $t^\prime$. We demonstrate that in the PG phase, the quadratic dependence of resistiv…
Motivated by the commonplace observation of Mott insulators away from integer filling, we construct a simple thermodynamic argument for phase separation in first-order doping-driven Mott transitions. We show how to compute the critical dopings required to drive the Mott transition using electronic structure calculations for the titanate family of perovskites, finding good agreement with experiment. The theory predicts the transition is percolative and should exhibit Coulomb frustration.
Orbital-selective Mottness Driven by Geometric Frustration of Interorbital Hybridization in Pr4Ni3O10
Tsinghua University（清华大学）；ShanghaiTech University（上海科技大学）；Songshan Lake Materials Laboratory（松山湖材料实验室）；Yale University（耶鲁大学）；Diamond Light Source（钻石光源）；University of Oxford（牛津大学）；Lanzhou University（兰州大学）；Shanghai Advanced Research Institute, Chinese Academy of Sciences（中国科学院上海高等研究院）；University of Science and Technology of China（中国科学技术大学）；SLAC National Accelerator Laboratory（斯坦福直线加速器中心）；Hefei National Laboratory（合肥国家实验室）
Transition metal compounds with the $(t_{2g})^4$ electronic configuration are expected to be nonmagnetic atomic singlets both in the weakly interacting regime due to spin-orbit coupling, as well as in the Coulomb dominated regime with oppositely aligned $L=1$ and $S=1$ angular momenta. However, starting with the full multi-orbital electronic Hamiltonian, we show the low energy effective magnetic Hamiltonian contains isotropic superexchange spin interactions but anisotropic orbital interactions. By tuning the ratio of superexchange to spin-orbit coupling $J_\mathrm{SE}/λ$, we obtain a phase tra…
Understanding, creating, and manipulating spin polarization of two-dimensional electron gases at complex oxide interfaces presents an experimental challenge. For example, despite almost a decade long research effort, the microscopic origin of ferromagnetism in LaAlO3/SrTiO3 heterojunction is still an open question. Here, by using a prototypical two-dimensional electron gas (2DEG) which emerges at the interface between band insulator SrTiO3 and antiferromagnetic Mott insulator LaTiO3 , the experiment reveals the evidence for magnetic phase separation in hole-doped Ti d1 t2g system resulting in …
Recent quantum-gas microscopy of ultracold atoms and scanning tunneling microscopy of the cuprates reveal new detailed information about doped Mott antiferromagnets, which can be compared with calculations. Using cellular dynamical mean-field theory, we map out the antiferromagnetic (AF) phase of the two-dimensional Hubbard model as a function of interaction strength $U$, hole doping $δ$ and temperature $T$. The Néel phase boundary is non-monotonic as a function of $U$ and $δ$. Frustration induced by second-neighbor hopping reduces Néel order more effectively at small $U$. The doped AF is stab…
We show that the interplay of a high density two-dimensional electron gas and localized electrons in a neighboring Mott insulator leads to kinetic magnetism unique to the Mott/band insulator interface. Our study is based upon a bilayer Hubbard model at $U=\infty$ with a potential difference between the two layers. We combine analytic results with DMRG simulations to show that magnetism, and especially ferromagnetism, is greatly enhanced relative by the proximity of the two subsystems. The results are potentially relevant to recent experiments suggesting magnetism in $R$TiO$_3$/SrTiO$_3$ hetero…
Quantum spin liquid states, in which spins are quantum-mechanically delocalized in direction, have been so far studied for charge-localized Mott insulators arising from strong repulsive interaction. Recently, however, it was found that the doped Mott insulator with a triangular lattice, $κ$-(ET)$_4$Hg$_{2.89}$Br$_8$, exhibits both spin-liquid-like magnetism and metallic electrical conduction. Thus, it is now possible to experimentally explore how the spin liquidity affects the electrical conduction, an issue that has received a great deal of theoretical attention. Here, with a newly developed …
Based on dynamical cluster approximation (DCA) quantum Monte Carlo simulations, we study the interaction-driven Mott metal-insulator transition (MIT) in the half-filled Hubbard model on the anisotropic two-dimensional triangular lattice, where the degree of frustration is varied between the unfrustrated case and the fully frustrated, isotropic triangular lattice. Upon increasing the DCA cluster size, we analyze the evolution of the MIT phase boundary as a function of frustration in the phase diagram spanned by the interaction strength and temperature, and provide a quantitative description of …
Complex lattices provide a versatile ground for fascinating quantum many-body physics. Here, we propose an exotic mechanics for generating orbital frustration in hexagonal lattices. We study two-component (pseudospin-$1/2$) Bose gases in $p$-orbital bands of two-dimensional hexagonal lattices, and find that the system exhibits previously untouched orbital frustration as a result of the interplay of spin and orbital degrees of freedom, in contrast to normal Ising-type orbital ordering of spinless $p$-orbital band bosons in two-dimensional hexagonal lattices. Based on the classification by symme…
Unconventional ferromagnetism and superconductivity in the imbalanced kagome-lattice Hubbard model are investigated by the mean-field theory and determinant quantum Monte Carlo method. Due to the asymmetric band structure of kagome lattice, the spin-$z$ ferromagnetic order intrinsically exists in the system, which is first enhanced by the interaction, and then continuously destructed after reaching a maximum at a moderate interaction strength. In contrast, the $xy$-plane ferromagnetism develops only above a critical interaction, which is estimated to be $U_c/t=3.65 \pm 0.05$ by finite-size sca…
