多轨道Hubbard模型的隶玻色子数值算法研究

通过综合模式搜索法、广义Lagrange乘子法、以及转轴法等多种数值方法, 建立了一套针对多轨道Hubbard模型隶玻色子解法的数值优化方法. 该数值方法能够在考虑晶场劈裂、轨道间跳跃以及真实能带结构基础上, 利用隶玻色子方法计算实际关联电子材料的性质. 首先利用该方法计算了两轨道体系的Mott金属-绝缘体转变性质, 得到了与目前已有工作一致的结果; 然后利用该方法讨论了Coulomb关联对三轨道体系Na_xCoO₂的影响. 结果表明: 在中间关联情况下由e_g^'轨道形成的六个小Fermi面消失, 原因是由于电子关联导致该轨道上的空穴数随U减少. 这些结果也证实了算法的正确性和有效性. 关键词： 多轨道Hubbard模型 隶玻色子 Mott转变 xCoO₂')" href="#">Na_xCoO₂     

双轨道Hubbard模型的动力学平均场理论研究

基于以Lanczos方法为杂质求解器的动力学平均场理论,研究了非局域轨道间跃迁对于双轨道强关联体系中轨道选择Mott相变的影响.计算了轨道间跃迁系数不同的双轨道Hubbard模型的准粒子权重和态密度,并构建了它们在相互作用强度U和轨道带宽比t₂/t₁影响下的相图.通过正则变换引入两个有效的退耦和轨道,在一定条件下轨道间跃迁会有利于轨道选择Mott相变的发生.还比较了Bethe晶格和正方晶格的相图,虽然基于两种不同晶格能带结构得到的轨道选择Mott相变的相变点存在一定的差异,但其中关于轨道选择Mott相变的基本物理图像具有一致性.并将方法拓展到半满的Ba₂CuO_4–δ材料的研究中,与根据密度泛函理论得到的能带对比,我们发现各向同性的轨道间跃迁对能带结构影响较大,进一步采用动量空间各向异性的非局域轨道间跃迁项,得到了材料的相图,在半满条件下Ba₂CuO_4–δ应为轨道选择Mott材料.     

电荷转移型Hubbard模型的相图

用玻色化技术和高斯波泛函变分理论研究了电荷转移型Hubbard模型.通过自旋密度波和电荷密度波的位相结构的变化，并结合其相应能隙的变化，得到以下结论：系统的Ising相变与Mott相变不重合，中间有一个SDI(spontaneouslydimerizedinsulating)的过渡相.在BI(band-insulator)相，自旋密度波与电荷密度波都具有能隙，而在MI(Mott-insulator)相，电荷密度波具有能隙，自旋密度波没有能隙. 关键词： Hubbard模型 电荷密度波 自旋密度波 相图     

一维扩展离子Hubbard模型的相图研究

应用密度矩阵重整化群方法, 研究了存在交错离子势Δ时一维半满扩展Hubbard模型的相图. 通过计算关联函数、结构因子、位置算符等方法, 描绘了从Mott绝缘体-键有序绝缘体-Band 绝缘体的特性并给出了精确的相边界. 研究发现: 中间的键有序绝缘体相在相图中占据了很小的一部分区域, 当存在离子势Δ的情况下, 这个区域将会有所增大; 而当相互作用足够强时, 这个中间相消失. 给出了离子Hubbard模型(最近邻电子-电子相互作用V=0)的相图.     

电子关联效应在固体物理教学中的意义探讨

固体的电子理论是以独立电子和单电子近似为基础,单电子在周期势场中的运动发展成能带理论.能带理论重要的成就之一是成功地预言了晶体的导电性,而对一些过渡金属氧化物特性的解释出现了问题. Mott首先在物理上指出,其根本原因是基于单电子近似得到的能带理论忽略了电子之间的关联作用.本文通过介绍单电子近似的基本思路和所获得的成就及其不足,进而讨论电子关联在目前凝聚态物理如超导、魔角石墨烯等前沿问题中的重要意义.在教学中,电子关联效应是固体物理基础知识和前沿问题相互连接的纽带,具有承上启下的作用.因此,在教学中应重视电子关联现象的讲解及在前沿物理领域中作用.     

有限温度下一维Hubbard模型的化学势泛函理论研究

通过数值方法求解了有限温度下一维均匀Hubbard模型的热力学Bethe-ansatz方程组,得到了在给定温度和相互作用强度情况下,比热c、磁化率χ和压缩比κ随化学势μ的变化图像.基于有限温度下一维均匀Hubbard模型的精确解,利用化学势(μ)-泛函理论研究了一维谐振势下的非均匀Hubbard模型,给出了金属态和Mott绝缘态下不同温度情况时局域粒子密度n_i和局域压缩比_κi随格点的变化情况.     

Hubbard模型和RVB态中的非对角长程序

RVB 态是否存在非对角长程序是个引人注目的问题。本文利用 Bogoliubov 不等式,证明了对于极强关联下的 Hubbard 模型,无论是二维还是三维都是不存在 BCS 型非对角长程序的.Anderson 的 RVB 态中也不存在 BCS 型非对角长程序,由此,我们对 RVB 平均场理论提出了一些看法。     

半满Hubbard模型的新处理方法

从标准Hubbard模型出发,对半满狭带强关联系统,在讨论自旋为δ的电子运动时,忽略自旋为-δ的电子在格点间的跳跃,得到不对称哈密顿量,并运用平均场近似求得相应准粒子谱．在绝对零度时,与Green函数近似解作了比较;在有限温度时,讨论了从绝缘体到金属相变的可能．     

开边界条件下一类新Hubbard模型的精确解

用坐标Bethe ansatz方法详细研究了开边界条件下一类新Hubbard模型的可积性问题. 得到了系统的能谱、可积边界条件和Bethe ansatz方程.     

周期性Hubbard模型密度矩阵函数的研究

在晶格密度泛函理论(LDFT)的框架内研究了哈巴德(Hubbard)模型,当考虑晶格内位置的单粒子密度矩阵γij、自旋S时,这个模型的相互作用能w[γij,S]为密度矩阵γij、总自旋S的函数.且当所有最近邻的γij=γ12时,对环状系统的w[γij,S]可获得精确的数值计算结果;文中同时还讨论了w[γij,S]函数在弱电子关联(γ102)和强电子关联(γi∞j)以及在γ1∞2<γ12<γ012区域限制下的性质.以非关联能w0[γ0ij,S]为单位标度的w[γij,S]表明的赝普适行为与g12=(γ12-γ1∞2)/(γ012-γ1∞2)函数一样.另外,w[γij,S]函数对不同总自旋S有一定的依赖.     

Magnetism in the single-band Hubbard model

A self-consistent spectral density approach (SDA) is applied to the Hubbard model to investigate the possibility of spontaneous ferro- and antiferromagnetism. The starting point is a two-pole ansatz for the single-electron spectral density, the free parameter of which can be interpreted as energies and spectral weights of respective quasiparticle excitations. They are determined by fitting exactly calculated spectral moments. The resulting self-energy consists of a local and a non-local part. The higher correlation functions entering the spin-dependent local part can be expressed as functionals of the single-electron spectral density. Under certain conditions for the decisive model parameters (Coulomb interaction U, Bloch bandwidth W, band occupation n, temperature T) the local part of the self-energy gives rise to a spin-dependent band shift, thus allowing for spontaneous band magnetism. As a function of temperature, second-order phase transitions are found away from half-filling, but close to half-filling, the system exhibits a tendency towards first-order transitions. The non-local self-energy part is determined by use of proper two-particle spectral densities. Its main influence concerns a (possibly spin-dependent) narrowing of the quasiparticle bands with the tendency to stabilize magnetic solutions. The non-local self-energy part disappears in the limit of infinite dimensions. We present a full evaluation of the Hubbard model in terms of quasiparticle densities of states, quasiparticle dispersions, magnetic phase diagram, critical temperatures (T_c, T_N) as well as spin and particle correlation functions. Special attention is focused on the non-locality of the electronic self-energy, for which some rigorous limiting cases are worked out.     

Doping-driven orbital-selective Mott transition in multi-band Hubbard models with crystal field splitting

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 indicates that the large region of orbital-selective Mott phase is driven and stabilized by doping. Such models may account for the orbital-selective Mott transition in some doped realistic strongly correlated materials.     

Quantum Phase Transition and Local Entanglement in Extended Hubbard Model on Anisotropic Triangular Lattices

Using a mean-field theory based upon Hartree-Fock approximation, we theoretically investigate the competition between the metallic conductivity, spin order and charge order phases in a two-dimensional half-filled extended Hubbard model on anisotropic triangular lattice. Bond order, double occupancy, spin and charge structure factor are calculated, and the phase diagram of the extended Hubbard model is presented. It is found that the interplay of strong interaction and geometric frustration leads to exotic phases, the charge fluctuation is enhanced and three kinds of charge orders appear with the introduction of the nearest-neighbor interaction. Moreover, for different frustrations, it is also found that the antiferromagnetic insulating phase and nonmagnetic insulating phase are rapidly suppressed, and eventually disappeared as the ratio between the nearest-neighbor interaction and on-site interaction increases. This indicates that spin order is also sensitive to the nearest-neighbor interaction. Finally, the single-site entanglement is calculated and it is found that a clear discontinuous of the single-site entanglement appears at the critical points of the phase transition.     

Ferromagnetism in the single-band Hubbard model: An exact high-temperature expansion

The first ten terms of the high-temperature expansion of the susceptibility of the single-band Hubbard model in the strong correlation limit are obtained for arbitrary electron density. The series is analyzed by ratio methods and Padé approximants. A critical temperature is found for 0.2 0.8; for > 1 further terms in the series are required.Supported in part by the National Research Council of Canada.     

The Critical Properties of One—Dimensional Extended Hubbard Model

In the framework of nonperturbative quantum field theory,the critical phenomena of one-dimensional extended Hubbard model (EHM) at half-filling are discussed from weak to intermediate interactions.After the EHM being mapped into two decoupled sine-Gordon models,the ground state phase diagram of the system is derived in an explicit way.It is confirmed that the coexisting phases appear in different interaction regimes which cannot be found by conventional theoretical methods.The diagram shows that there are seven different phase regions in the ground state,which seems not to be the same as previous discussions,especially the boundary between the phase separation and condensed phase regions.The phase transition properties of the model between various phase regions are studied in detail.     

Generalized Hartree-Fock theory and the Hubbard model

The familiar unrestricted Hartree-Fock variational principles is generalized to include quasi-free states. As we show, these are in one-to-one correspondence with the one-particle density matrices and these, in turn, provide a convenient formulation of a generalized Hartree-Fock variational principle, which includes the BCS theory as a special case. While this generalization is not new, it is not well known and we begin by elucidating it. The Hubbard model, with its particle-hole symmetry, is well suited to exploring this theory because BCS states for the attractive model turn into usual HF states for the repulsive model. We rigorously determine the true, unrestricted minimizers for zero and for nonzero temperature in several cases, notably the half-filled band. For the cases treated here, we can exactly determine all broken and unbroken spatial and gauge symmetries of the Hamiltonian.Dedicated to Philippe Choquard on his 65th birthday.     

Evolution of Bond-Order-Wave Phase in One-Dimensional Mott Insulators

In this paper, by using the level spectroscopy method and bosonization theory, we discuss the evolution of the bond-order-wave (BOW) phase in a one-dimensional half-filled extended Hubbard model with the on-site Coulomb repulsion U as well as the inter-site Coulomb repulsion V and antiferromagnetic exchange J. After clarifying the generic phase diagrams in three limiting cases with one of the parameters being fixed at zero individually, we find that the BOW phase in the U-V phase diagram is initially enlarged as J increases from zero but is eventually suppressed as J increases further in the strong-coupling regime. A three-dimensional phase diagram is suggested where the BOW phase exists in an extended region separated from the spin-density-wave and charge-density-wave phases.     

Evolution of Bond-Order-Wave Phase in One-Dimensional Mott Insulators

In this paper, by using the level spectroscopy method and bosonization theory, we discuss the evolution of the bond-order-wave （BOW） phase in a one-dimensional half-filled extended Hubbard model wlth the on-site Coulomb repulsion U as well as the inter-site Coulomb repulsion V and antiferromagnetic exchange J. After clarifying the generic phase diagrams in three limiting cases with one of the parameters being fixed at zero individually, we find that the BOW phase in the U-V phase diagram is initially enlarged as J increases from zero but is eventually suppressed as J increases further in the strong-coupling regime. A three-dimensional phase diagram is suggested where the BOW phase exists in an extended region separated from the spin-density-wave and charge-density-wave phases.     

Quantum coherence and ground-state phase transition in a four-chain Bose–Hubbard model

We study the quantum coherence and ground-state phase transition of a four-chain Bose–Hubbard model with the long-range interaction. In a special four-chain Bose–Hubbard model,i.e., each chain only has one optical potential, four types of the ground-state phases are discovered. The effects of the disorder, the on-site interaction and the long-range interaction on the quantum coherence are studied. For the system without the long-range interaction, the quantum coherence changes from one periodic oscillation to two periodic oscillations as the onsite interaction increases. By considering the long-range interaction, the quantum coherence goes back to one periodic oscillation again. The on-site interaction itself suppresses the quantum coherence, both the on-site interaction and long-range interaction together enhance the quantum coherence with the weak disorder. If the disorder strength is increased beyond a critical value,they start to suppress the quantum coherence. In a regular four-chain Bose–Hubbard model, i.e.,each chain has many optical potentials, the ground-state phase transitions are obtained by using the cluster Gutzwiller mean-field method. Exotic ground-state phases are found, i.e., superfluid phase, integer Mott insulator phase, supersolid phase and loophole insulator phase. The combination of the loophole insulator phase and the supersolid phase expands the lobes with the half-integer filling per site for the small ratio β = t_■/t_⊥.