The simplified Hubbard model in one and two dimensions

Thermodynamic and dynamic properties of the one and two-dimensional simplified Hubbard model are studied. At zero temperature and half filling, no metal-insulator transition occurs for nonzero couplingU and the system is an antiferromagnetic insulator. The behavior of the gap in the single-particle density of states is investigated as a function ofU, temperature and band fillingp. For weak to intermediate coupling the gap at half filling closes for increasing temperatures. The ground state of doped lattices exhibits a metal-insulator transition at ?4d<U _c (p)≦?2d (d is the lattice dimensionality) and displays ferromagnetism without long-range order forU>U _c . The co-existence for variable temperatures and electron densities of metallic behavior and magnetic and charge-density long-range order is demonstrated. The critical temperature for long-range order is calculated for the half-filled two-dimensional case. Results for the optical conductivity and several thermodynamic properties are presented.     

Critical behaviour near the metal-insulator transition of a doped Mott insulator

We have studied the critical behaviour of a doped Mott insulator near the metal-insulator transition for the infinite-dimensional Hubbard model using a linearized form of dynamical mean-field theory. The discontinuity in the chemical potential in the change from hole to electron doping, for U larger than a critical value U _c, has been calculated analytically and is found to be in good agreement with the results of numerical methods. We have also derived analytic expressions for the compressibility, the quasiparticle weight, the double occupancy and the local spin susceptibility near half-filling as functions of the on-site Coulomb interaction and the doping. Received 15 March 2001 and Received in final form 22 May 2001     

Band effects on the conductivity for a two-band Hubbard model

The band effects on the conductivity of a one-dimensional two-band Hubbard model is studied based on the ground state energy analysis. It is found that the system with filling factor one is a metal at zero temperature if the on-site interaction U is smaller than a critical value U_c, and is an insulator if U is larger than U_c. The value of metal-insulator transition point U_c is obtained. This result is different from that of 1D single-band Hubbard model where the quantum phase transition point U_c=0. Therefore, the orbital degree of freedom plays an essential role in the states of matter.     

Electronic and magnetic properties of NdCrSb3: A first principles study

The electronic and magnetic properties of NdCrSb₃ are calculated by the first principles full-potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). Density of states (DOS), magnetic moments and band structures of the system are presented. For the exchange and correlation energy, local spin density approximation (LSDA+U) with the inclusion of Hubbard potential U is used. Our calculation shows that the 3d state electron of Cr and 4f state electrons of Nd contribute to the total DOS and the band structures. The effective magnetic moment is found to be 5.77μ_B, which is comparable to the earlier experimental results of NdCrSb₃.     

High-pressure characteristics of α-Fe2O3 using DFT+U

We have calculated the structural, magnetic and electronic properties of corundum-type α-Fe₂O₃ from first principles using density-functional theory (DFT) and the DFT?+?U method to account for correlation effects in this material. Although the correct magnetic ground state is obtained by pure DFT, the magnetic moments and the band gap are too small, and the predicted structural phase transition coupled with a transition from the insulating high-spin to a metallic low-spin phase at a pressure of 14?GPa is not observed experimentally. We find that considering the Coulomb interaction directly by including a Hubbard-like term U in the density functional greatly improves the results with respect to band gap and magnetic moments. The phase transition is shifted to higher pressures with increasing values of U and disappears for U?>?3?eV. The best overall agreement of structural, magnetic and electronic properties with experimental data is obtained for U?=?4?eV.     

Size and anisotropy effects on magnetic properties of antiferromagnetic nanoparticles

Based on the Heisenberg model taking into account single-ion anisotropy and using a Green's function technique we have studied the influence of size and anisotropy effects on magnetization M, Neel temperature T_N, coercive field H_c and spin excitation energy of antiferromagnetic nanoparticles. The properties are compared with those of ferromagnetic nanoparticles. We have shown that the enhanced magnetization M and coercive field H_c of antiferromagnetic nanoparticles is a surface effect, which is due to uncompensated surface spins. Moreover, the shape of the coercive field curve can be significantly influenced by surface magnetic anisotropy.     

Monte Carlo simulation of magnetic and magnetocaloric properties of binary alloy Gd1−xCx

The Potts-like model is utilized to describe an alloy Gd_1−xC_x with x=0, 0.025, 0.06, 0.09, and the magnetic and magnetocaloric properties are calculated by Monte Carlo method. The effect of the local distortion of the lattice due to adulterated C atom on the exchange interaction between Gd atoms can be considered. The spontaneous magnetization, specific heat, and magnetic susceptibility are calculated. It is found that the magnetization at low temperature decreases but phase transition temperature from ferromagnetic to paramagnetic increases, as the concentration of the C atom in the system increases. Moreover, the specific heat and the susceptibility exhibit peaks at the transition temperature. For two external magnetic field h/J=0.25 and 10.0, the magnitude of the isothermal magnetic entropy change in binary alloy is more than in pure Gd system. Furthermore, the range of temperature of half peak in the curve of the magnetic entropy change becomes wide and the refrigerant capacity increases in the alloy.     

Thermodynamic studies of the two dimensional Falicov-Kimball model on a triangular lattice

Thermodynamic properties of the spinless Falicov-Kimball model are studied on a triangular lattice using numerical diagonalization technique with Monte-Carlo simulation algorithm. Discontinuous metal-insulator transition is observed at finite temperature. Unlike the case of square lattice, here we observe that the finite temperature effect is not able to smear out the discontinuous metal-insulator transition seen in the ground state. Calculation of specific heat (C _v ) shows single and double peak structures for different values of parameters like on-site correlation strength (U), f-electron energy (E _f ) and temperature.     

Magnetic properties of the bilayer manganese oxide (Pr0.6La0.4)1.2Sr1.8Mn2O7 under pressure

We investigated the effect of pressure on the magnetic properties of a single crystal of the bilayer manganese oxide (Pr_0.6La_0.4)_1.2Sr_1.8Mn₂O₇ by means of DC magnetization measurements under pressure. The ferromagnetic transition, which is accompanied by a metal-insulator transition, is highly sensitive to pressure. The pressure causes a structural variation, which affects the magnetic properties. We discuss the pressure dependence of the 3d electronic state of the Mn ion in this system.     

Glassy phase and thermodynamics for random field Ising model on spherical lattice in magnetic field

Phase diagram and thermodynamic parameters of the random field Ising model (RFIM) on spherical lattice are studied by using mean field theory. This lattice is placed in an external magnetic field (B). The random field (hi) is assumed to be Gaussian distributed with zero mean and a variance     

Cluster perturbation theory in Hubbard model exactly taking into account the short-range magnetic order in 2 × 2 cluster

The cluster perturbation theory is presented in the 2D Hubbard model constructed using X operators in the Hubbard-I approximation. The short-range magnetic order is taken into account by dividing the entire lattice into individual 2 × 2 clusters and solving the eigenvalue problem in an individual cluster using exact diagonalization taking into account all excited levels. The case of half-filling taking into account jumps between nearest neighbors is considered. As a result of numerical solution, a shadow zone is discovered in the quasiparticle spectrum. It is also found that a gap in the density of states in the quasiparticle spectrum at zero temperature exists for indefinitely small values of Coulomb repulsion parameter U and increases with this parameter. It is found that the presence of this gap in the spectrum is due to the formation of a short-range antiferromagnetic order. An analysis of the temperature evolution of the density of states shows that the metal-insulator transition occurs continuously. The existence of two characteristic energy scales at finite temperatures is demonstrated, the larger scale is associated with the formation of a pseudogap in the vicinity of the Fermi level, and the smaller scale is associated with the metal-insulator transition temperature. A peak in the density of states at the Fermi level, which is predicted in the dynamic mean field theory in the vicinity of the metal-insulator transition, is not observed.     

Low-temperature metal-insuslator transition and magnetic properties in the VxMn1−x S disordered system

A study of the structure and electrical and magnetic properties of the V_xMn_1−x S disordered system is reported. The existence of a low-temperature metal-insulator transition for Fermi-glass 0.4<x<0.5 compositions in paramagnetic phase, which is accompanied by a change in the structure and magnetic properties, has been established. An analysis of the magnetic properties permits a conjecture that current carriers become delocalized in these solid solutions at the metal-insulator transition temperature to form small ferromagnetically ordered regions (ferrons). Fiz. Tverd. Tela (St. Petersburg) 39, 1428–1431 (August 1997)     

自旋为1/2的XY模型亚铁磁棱型链的物性和有序-无序竞争

利用不变本征算符法, 计算低温下自旋为1/2的XY模型一维亚铁磁棱型链系统的元激发谱, 讨论在此系统中不同的特殊情形下的元激发能量, 从而给出体系的三个临界磁场强度的解析解H_C1, H_C2, H_peak. 分析不同外磁场下 体系的磁化强度随温度的变化规律, 发现三个临界磁场强度的解析解H_C1, H_C2, H_peak是正确的, 并从三个元激发对磁化强度的贡献进行了说明. 低温下磁化强度随外磁场的变化呈现1/3磁化平台. 体系的磁化率随温度或者外磁场的变化都出现了双峰现象. 这说明双峰源于二聚体分子内电子自旋平行排列的铁磁交换作 用能和二聚体与单基体分子间电子自旋反平行排列的反铁磁交换作用能, 热无序能, 外磁场强度相关的自旋磁矩势能之间的竞争.     

Magnetic phase diagram of the dimerized spin S = 1/2 ladder

The ground-state magnetic phase diagram of a spin S=1/2 two-leg ladder with alternating rung exchange J_⊥(n)=J_⊥[1 + (-1)ⁿ δ] is studied using the analytical and numerical approaches. In the limit where the rung exchange is dominant, we have mapped the model onto the effective quantum sine-Gordon model with topological term and identified two quantum phase transitions at magnetization equal to the half of saturation value from a gapped to the gapless regime. These quantum transitions belong to the universality class of the commensurate-incommensurate phase transition. We have also shown that the magnetization curve of the system exhibits a plateau at magnetization equal to the half of the saturation value. We also present a detailed numerical analysis of the low energy excitation spectrum and the ground state magnetic phase diagram of the ladder with rung-exchange alternation using Lanczos method of numerical diagonalizations for ladders with number of sites up to N = 28. We have calculated numerically the magnetic field dependence of the low-energy excitation spectrum, magnetization and the on-rung spin-spin correlation function. We have also calculated the width of the magnetization plateau and show that it scales as δ^ν, where critical exponent varies from ν = 0.87±0.01 in the case of a ladder with isotropic antiferromagnetic legs to ν = 1.82±0.01 in the case of ladder with ferromagnetic legs. Obtained numerical results are in an complete agreement with estimations made within the continuum-limit approach.     

Field-induced confinement in (TMTSF)2ClO4 under accurately aligned magnetic fields

We present transport measurements along the least conducting c direction of the organic superconductor (TMTSF)₂ClO₄  performed under an accurately aligned magnetic field in the low temperature regime. The experimental results reveal a two-dimensional confinement of the carriers in the (a, b) planes which is governed by the magnetic field component along the b^′ direction. This 2-D confinement is accompanied by a metal-insulator transition for the c axis resistivity. These data are supported by a quantum mechanical calculation of the transverse transport taking into account in self consistent treatment the effect of the field on the interplane Green function and on the intraplane scattering time.     

Theory of anisotropic diamagnetism, local moment magnetization and carrier spin-polarization in Pb1−x Eu x Te

We present theoretical analyses of anisotropic lattice diamagnetism, magnetization due to magnetic ions and carrier spin-polarization in the diluted magnetic semiconductor, Pb_1-x Eu _x Te. The lattice diamagnetism results from orbital susceptibility due to inter band effects and spin-orbit contributions. The spin-orbit contribution is found to be dominant. However, both the contributions show pronounced anisotropy. With increase in x, the diamagnetism decreases. We consider contributions from randomly distributed isolated magnetic ions and clusters of pairs and triads for the local moment magnetization. The isolated magnetic-ion contribution is the dominant one.We calculate the magnetization for two typical magnetic ion concentrations: x=0.03 and x=0.06. Temperature dependence of the magnetization is also considered. Apart from lattice and localized magnetic ions, the carrier contribution to the spin-density is also calculated for a carrier density of p=10¹⁸ cm⁻³. the relative spin-density of carriers increases with increase in the magnetic field strength and magnetic ion concentration. The agreement with experiment where available is reasonably good.     

直接利用磁场和温度精确确定磁性材料La0.67Ca0.33MnO3和Pr0.7Sr0.3MnO3的电阻率

电阻率是研究钙钛矿结构锰氧化物磁性材料的重要参数之一,它与温度和外加磁场有密切关系.本文的工作之一是寻找合适的方法,确定在金属-绝缘体转换过程中,不同磁场情况下,材料La0.67Ca0.33MnO3和Pr0.7Sr0.3MnO3的电阻率随温度变化的数学解析关系.通过非线性数值拟合,找到了满足这一关系的函数为双曲正切修正的高斯函数.同时,获得金属-绝缘体转换时居里温度Tc满足的微分方程以及与该温度对应的最大电阻率ρmax.本文的另一个工作是寻求最大电阻率ρmax和磁场之间的函数关系,发现采用玻尔兹曼函数可以精确反映两者之间的数学联系.两项工作得到的数学拟合结果与实验数据之间的最小相关系数为0.998,最大平均相对误差4.35％,说明数据拟合的结果与实验结果十分符合.     

Mesoscopic oscillations of the magnetization near Ising impurity centers in strong magnetic fields

The frequency of orientational quantum oscillations of the magnetization near impurity-ion clusters with Ising properties in a saturated magnetic crystal is calculated. It is noted that in compounds of the type Ho_xY_3−x Fe₅O₁₂, where magnetic phase transitions are observed, additional magnetization reversal and magnetic resonance features due to mesoscopic oscillations of the magnetization can be observed at low concentrations x<0.001 and cryogenic temperatures in fields comparable to the intersublattice exchange interaction field. Pis’ma Zh. éksp. Teor. Fiz. 65, No. 6, 445–448 (25 March 1997)     

Finite-Size Scaling for the 2D Ising Model with Minus Boundary Conditions

We study the magnetization m _L (h, ) for the Ising model on a large but finite lattice square under the minus boundary conditions. Using known large-deviation results evaluating the balance between the competing effects of the minus boundary conditions and the external magnetic field h, we describe the details of its dependence on h as exemplified by the finite-size rounding of the infinite-volume magnetization discontinuity and its shift with respect to the infinite-volume transition point.     

金红石相VO2电子结构与光电性质的第一性原理研究

采用完全势线性缀加平面波方法(FP-LAPW)结合密度泛函+U(DFT+U)模型计算了金红石相VO₂的电子结构和光学性质. 电子态密度计算结果表明所采用的方法可以较好的描述体系的导带电子结构. 计算得到体系为导体,V-O键主要由O原子的2 p轨道与V原子的3 d轨道杂化形成,外加光场垂直和平行于c轴时体系的等离子振荡频率为3.44 eV和2.74 eV,光电导率在0-1 eV之间有一个与带内跃迁有关的德鲁德峰,而大于1 eV的光电导率主要由电子带间跃迁产生,得到并分析了带内跃迁过程和带间跃迁过程各自对反射谱和电子能量损失谱的贡献. 关键词： 光电性质 电子结构 缀加平面波方法 2')" href="#">VO₂