Gossamer superconductivity near antiferromagnetic Mott insulator in layered organic conductors

Layered organic superconductors are on the verge of the Mott insulator. We use the Gutzwiller variational method to study a two-dimensional Hubbard model including a spin exchange coupling term as a minimal model for the compounds. The ground state is found to be a Gossamer superconductor at small on-site Coulomb repulsion U and an antiferromagnetic Mott insulator at large U, separated by a first order phase transition. Our theory is qualitatively consistent with major experiments reported in organic superconductors.     

Twisted Hubbard model for Sr2IrO4: magnetism and possible high temperature superconductivity

Sr(2)IrO(4) has been suggested as a Mott insulator from a single J(eff)=1/2 band, similar to the cuprates. However, this picture is complicated by the measured large magnetic anisotropy and ferromagnetism. Based on a careful mapping to the J(eff)=1/2 (pseudospin-1/2) space, we propose that the low energy electronic structure of Sr(2)IrO(4) can indeed be described by a SU(2) invariant pseudospin-1/2 Hubbard model very similar to that of the cuprates, but with a twisted coupling to an external magnetic field (a g tensor with a staggered antisymmetric component). This perspective naturally explains the magnetic properties of Sr(2)IrO(4). We also derive several simple facts based on this mapping and the known results about the Hubbard model and the cuprates, which may be tested in future experiments on Sr(2)IrO(4). In particular, we propose that (electron-)doping Sr(2)IrO(4) can potentially realize high-temperature superconductivity.     

Novel Jeff=1/2 Mott state induced by relativistic spin-orbit coupling in Sr2IrO4

We investigated the electronic structure of 5d transition-metal oxide Sr2IrO4 using angle-resolved photoemission, optical conductivity, x-ray absorption measurements, and first-principles band calculations. The system was found to be well described by novel effective total angular momentum Jeff states, in which the relativistic spin-orbit coupling is fully taken into account under a large crystal field. Despite delocalized Ir 5d states, the Jeff states form such narrow bands that even a small correlation energy leads to the Jeff=1/2 Mott ground state with unique electronic and magnetic behaviors, suggesting a new class of Jeff quantum spin driven correlated-electron phenomena.     

Ab initio evidence for strong correlation associated with Mott proximity in iron-based superconductors

We predict that iron-based superconductors discovered near d(6) configuration (5 Fe 3d orbitals filled by 6 electrons) is located on the foot of an unexpectedly large dome of correlated electron matter centered at the Mott insulator at d(5) (namely, half filling). This is based on the many-variable variational Monte Carlo results for ab initio low-energy models derived by the downfolding. The d(5) Mott proximity extends to subsequent emergence of incoherent metals, orbital differentiations due to the Mott physics, and Hund's rule coupling, followed by antiferromagnetic quantum criticality, in quantitative accordance with available experiments.     

Reduced effective spin-orbital degeneracy and spin-orbital ordering in paramagnetic transition-metal oxides: Sr2IrO4 versus Sr2RhO4

We discuss the notions of spin-orbital polarization and ordering in paramagnetic materials, and address their consequences in transition-metal oxides. Extending the combined density functional and dynamical mean field theory scheme to the case of materials with large spin-orbit interactions, we investigate the electronic excitations of the paramagnetic phases of Sr(2)IrO(4) and Sr(2)RhO(4). We show that the interplay of spin-orbit interactions, structural distortions and Coulomb interactions suppresses spin-orbital fluctuations. As a result, the room temperature phase of Sr(2)IrO(4) is a paramagnetic spin-orbitally ordered Mott insulator. In Sr(2)RhO(4), the effective spin-orbital degeneracy is reduced, but the material remains metallic, due to both, smaller spin-orbit and smaller Coulomb interactions. The corresponding spectra are in excellent agreement with photoemission data. Finally, we make predictions for the spectra of paramagnetic Sr(2)IrO(4).     

Magnetic excitation spectra of Sr2IrO4 probed by resonant inelastic x-ray scattering: establishing links to cuprate superconductors

We used resonant inelastic x-ray scattering to reveal the nature of magnetic interactions in Sr2IrO4, a 5d transition-metal oxide with a spin-orbit entangled ground state and J(eff)=1/2 magnetic moments. The magnon dispersion in Sr2IrO4 is well-described by an antiferromagnetic Heisenberg model with an effective spin one-half on a square lattice, which renders the low-energy effective physics of Sr2IrO4 much akin to that in superconducting cuprates. This point is further supported by the observation of exciton modes in Sr2IrO4, whose dispersion is strongly renormalized by magnons, which can be understood by analogy to hole propagation in the background of antiferromagnetically ordered spins in the cuprates.     

Correlation-driven charge order at the interface between a Mott and a band insulator

To study digital Mott insulator LaTiO3 and band insulator SrTiO3 interfaces, we apply correlated band theory within the local density approximation including a Hubbard U to (n, m) multilayers, 1相似文献   

Effect of antiferromagnetic planes on the superconducting properties of multilayered high-Tc cuprates

We propose a mechanism for high critical temperature (T(c)) in the coexistent phase of superconducting (SC) and antiferromagnetic (AFM) CuO2 planes in multilayered cuprates. The Josephson coupling between the SC planes separated by an AFM insulator (Mott insulator) is calculated perturbatively up to the fourth order in terms of the hopping integral between adjacent CuO2 planes. It is shown that the AFM exchange splitting in the AFM plane suppresses the so-called pi-Josephson coupling, and the long-ranged 0-Josephson coupling leads to coexistence with a rather high value of T(c).     

Mott transition in a valence-bond solid insulator with a triangular lattice

We have investigated the Mott transition in a quasi-two-dimensional Mott insulator EtMe{3}P[Pd(dmit){2}]{2} with a spin-frustrated triangular-lattice in hydrostatic pressure and magnetic-field [Et and Me denote C2H5 and CH3, respectively, and Pd(dmit){2} (dmit=1,3-dithiole-2-thione-4,5-dithiolate,dithiolate) is an electron-acceptor molecule]. In the pressure-temperature (P-T) phase diagram, a valence-bond solid phase is found to neighbor the superconductor and metal phases at low temperatures. The profile of the phase diagram is common to those of Mott insulators with antiferromagnetic order. In contrast to the antiferromagnetic Mott insulators, the resistivity in the metallic phase exhibits anomalous temperature dependence, rho=rho{0}+AT(2.5).     

Quasi-two-dimensional mott transition system Ca2-xSrxRuO4

We have revealed the phase diagram of Ca2-xSrxRuO4: the quasi-two-dimensional Mott transition system that connects the Mott insulator Ca2RuO4 with the spin-triplet superconductor Sr2RuO4. Adjacent to the metal/nonmetal transition at x approximately 0.2, we found an antiferromagnetically correlated metallic region where non-Fermi-liquid behavior in resistivity is observed. Besides this, the critical enhancement of susceptibility toward the region boundary at x(c) approximately 0.5 suggests the crossover of magnetic correlation to a nearly ferromagnetic state, which evolves into the spin-triplet superconductor Sr2RuO4.     

Ab initio studies on the interplay between spin-orbit interaction and Coulomb correlation in Sr2IrO4 and Ba2IrO4

Ab initio analyses of A(2)IrO(4) (A=Sr,Ba) are presented. Effective Hubbard-type models for Ir 5d t(2g) manifolds downfolded from the global band structure are solved based on the dynamical mean-field theory. The results for A=Sr and Ba correctly reproduce paramagnetic metals undergoing continuous transitions to insulators below the Néel temperature T(N). These compounds are classified not into Mott insulators but into Slater insulators. However, the insulating gap opens by a synergy of the Néel order and significant band renormalization, which is also manifested by a 2D bad metallic behavior in the paramagnetic phase near the quantum criticality.     

5d过渡金属氧化物中的奇异量子物性研究

相比于3d和4d过渡金属元素, 5d过渡金属元素既具有很强的自旋轨道耦合相互作用, 同时它们的电子关联作用也不可忽略. 因而5d过渡金属氧化物体系具有许多奇异的量子特性. 这篇综述主要介绍我们在5d过渡金属氧化物中的一些理论进展. 首先介绍烧绿石结构铱氧化物(A₂Ir₂O₇, A=Y或稀土元素)中的Weyl拓扑半金属性. 我们确定出A₂Ir₂O₇这一类具有阻挫结构材料的磁基态, 并预言其是Weyl半金属; 其Weyl 点受到拓扑保护而稳定, 而且它的表面态在费米能级形成特别的费米弧. 其次预言尖晶石结构锇氧化物(AOs₂O₄, A=Ca, Sr)是具有奇异磁电响应的Axion绝缘体; 然后分析了电子关联、自旋轨道耦合对钙钛矿结构的锇氧化物(NaOsO₃)的影响, 并成功定出它的基态磁构型, 最终确定其为Slater绝缘体. 最后介绍了LiOsO₃中铁电金属性的成因.     

Quantum Monte Carlo study of an interaction-driven band-insulator-to-metal transition

We study the transitions from band insulator to metal to Mott insulator in the ionic Hubbard model on a two-dimensional square lattice using determinant quantum Monte Carlo. Evaluation of the temperature dependence of the conductivity demonstrates that the metallic region extends for a finite range of interaction values. The Mott phase at strong coupling is accompanied by antiferromagnetic order. Inclusion of these intersite correlations changes the phase diagram qualitatively compared to dynamical mean field theory.     

Dimensionality driven spin-flop transition in layered iridates

Using resonant x-ray diffraction, we observe an easy c-axis collinear antiferromagnetic structure for the bilayer Sr_{3}Ir_{2}O_{7}, a significant contrast to the single layer Sr_{2}IrO_{4} with in-plane canted moments. Based on a microscopic model Hamiltonian, we show that the observed spin-flop transition as a function of number of IrO_{2} layers is due to strong competition among intra- and interlayer bond-directional pseudodipolar interactions of the spin-orbit entangled J_{eff}=1/2 moments. With this we unravel the origin of anisotropic exchange interactions in a Mott insulator in the strong spin-orbit coupling regime, which holds the key to the various types of unconventional magnetism proposed in 5d transition metal oxides.     

Hybrid density-functional theory and the insulating gap of UO2

We report the first calculations carried out with a periodic boundary condition code capable of examining hybrid density-functional theory (DFT) for f-element solids. We apply it to the electronic structure of the traditional Mott insulator UO2, and find that it correctly yields an antiferromagnetic insulator as opposed to the ferromagnetic metal predicted by the local spin density and generalized gradient approximations. The gap, density of states, and optimum lattice constant are all in good agreement with experiment. We stress that this results from the functional and the variational principle alone. We compare our results with the more traditional approximations.     

Interference of atomic levels and superfluid-Mott insulator phase transitions in a two-component Bose-Einstein condensate

The superfluid-Mott insulator phase transition in a Bose-Einstein condensate of neutral atoms with doubly degenerate internal ground states in an optical lattice is theoretically investigated. The optical lattice is created by two counterpropagating linearly polarized laser beams with the angle theta between the polarization vectors (lin-angle-lin configuration). The phase diagram of the system and the critical values of the parameters are worked out. It is shown that the sign of the detuning plays an important role and that there is a strong suppression of the Mott transition in the case of blue detuning. Varying the laser intensity and/or the angle theta one can manipulate the Mott insulator to superfluid quantum phase transition as well as prepare the condensate in physically distinguishable "ferromagnetic" and "antiferromagnetic" superfluid states.     

Nature of magnetism in Ca3Co2O6

We find using local spin density approximation + Hubbard U band structure calculations that the novel one-dimensional cobaltate Ca3Co2O6 is not a ferromagnetic half-metal but a Mott insulator. Both the octahedral and the trigonal Co ions are formally trivalent, with the octahedral being in the low-spin and the trigonal in the high-spin state. The inclusion of the spin-orbit coupling leads to the occupation of the minority-spin d2 orbital for the unusually coordinated trigonal Co, producing a giant orbital moment (1.57 microB). It also results in an anomalously large magnetocrystalline anisotropy (of order 70 meV), elucidating why the magnetism is highly Ising-like. The role of the oxygen holes, carrying an induced magnetic moment of 0.13 microB per oxygen, for the exchange interactions is discussed.     

Sr2YRu1-xZnxO6结构、磁性及电输运特性

采用固相烧结工艺制备了Sr2YRu1-xZnxO6(x=0,0.1,0.2)陶瓷样品,采用多晶X射线和扫描电子显微镜技术对样品的物相成分、晶体结构和晶体表面形貌进行了表征与分析,将Sr2YRu1-xZnxO6(x=0,0.1,0.2)样品X射线衍射谱与理论模拟多晶样品X射线标准谱比较显示样品单相已经形成.X射线的实验结果表明:样品均形成了在a-b方向上具有双倍周期的钙钛矿结构,属于立方晶系,晶体空间群为Fm3m(No 225).Sr2YRuO6原胞为立方结构(a=0.816 4 nm),Y离子和Ru离子分别有序占据4a(0,0,0)和4b(1/2,1/2,1/2)原子等效位置.并且发现样品X射线衍射谱中的(111)衍射峰为B位Y离子和Ru离子有序占据时的特征峰.实验显示Zn离子取代Ru离子对晶胞参数影响很小.振动样品磁强计(VSM)测量了在常温下样品Sr2YRu1-xZnxO6(x=0,0.1,0.2)磁化强度与磁场强度的关系,样品在常温下显示顺磁性.计算得到Sr2YRuO6中Ru离子的有效磁矩为2.417 μB.用标准的四端子测量方法测量了样品的电阻随温度的关系,样品电阻随掺杂量的增加而降低,并且实现了由反铁磁绝缘体向半导体转变.     

Mott-Hubbard transition and antiferromagnetism on the honeycomb lattice

The Hubbard model is investigated for a halffilled honeycomb lattice, using a variational method. Two trial wave functions are introduced, the Gutzwiller wave function, well suited for describing the “metallic” phase at small U and a complementary wave function for the insulating regime at large values of U. The comparison of the two variational ground states at the mean-field level yields a Mott transition at U _c /t ≈ 5:3. In addition, a variational Monte Carlo calculation is performed in order to locate the instability of the “metallic” wave function with respect to antiferromagnetism. The critical value U _m/t ≈ 3:7 obtained in this way is considered to be a lower bound for the true critical point for antiferromagnetism, whereas there are good arguments that the mean-field value U _c/t ≈ 5:3 represents an upper bound for the Mott transition. Therefore the “metal”- insulator transition for the honeycomb lattice may indeed be simultaneously driven by the antiferromagnetic instability and the Mott phenomenon.     

Competition between crystal field splitting and Hund’s rule coupling in two-orbital magnetic metal-insulator transitions

Competition between crystal field splitting and Hund’s rule coupling in magnetic metal-insulator transitions of half-filled two-orbital Hubbard model is investigated by multi-orbital slave-boson mean field theory. We show that with the increase of Coulomb interaction, the system firstly transits from a paramagnetic (PM) metal to a Néel antiferromagnetic (AFM) Mott insulator, or to a nonmagnetic orbital insulator, depending on the competition of crystal field splitting and the Hund’s rule coupling. The AFM Mott insulating, PM metallic and orbital insulating phases are not, partially and fully orbital polarized, respectively. For a small J _H and a finite crystal field, the orbital insulator is robust. These results demonstrate that large crystal field splitting favors the formation of the orbital insulating phase, while large Hund’s rule coupling tends to destroy it, driving the low-spin to high-spin transition.